Abstract

Experimental and theoretical investigations of the vibration spectrum of λ-Hexanitrohexaazaisowurtzitane in the region of 0.2–2.5 terahertz are presented for the first time. The refraction index, absorption coefficient, and complex dielectric function of this sample are measured by terahertz time-domain spectroscopy. The simulated spectrum using density functional theory (DFT) is in agreement with the experimental data. The observed spectra features are assigned based on DFT calculation.

© 2006 Optical Society of America

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  1. F. Huang, B. Schulkin, H. Altan, J. F. Federici, D. Gary, R. Barat, D. Zimdars, M. Chen, and D. B. Tanner, “Terahertz study of 1,3,5-trinitro-s-triazine by time-domain and Fourier transform infrared spectroscopy,” Appl. Phys. Lett. 85, 5535–5537 (2004).
    [Crossref]
  2. Y. Q. Chen, H. B. Liu, Y. Q. Deng, D. Schauki, M. J. Fitch, R. Osiander, C. Dodson, J. B. Spicer, M. Shur, and X.-C. Zhang, “THz spectroscopic investigation of 2, 4-dinitrotoluene,” Chem. Phys. Lett. 400, 357–361 (2004).
    [Crossref]
  3. D. J. Funk, F. Calgaro, R. D. Averitt, M. L. T. Asaki, and A. J. Taylor, “THz transmission spectroscopy and imaging: application to the energetic materials PBX 9501 and PBX 9502,” Appl. Spectrosc. 58, 428–431 (2004).
    [Crossref]
  4. K. Yamamoto, M. Yamaguchi, F. Miyamaru, M. Tani, M. Hangyo, T. Ikeda, A. Matsushita, K. Koide, M. Tatsuno, and Y. Minami, “Noninvasive inspection of C-4 explosive in mails by terahertz time-domain spectroscopy,” Jpn. J. Appl. Phys. 43, L414–L417 (2004).
    [Crossref]
  5. J. Barber, D. E. Hooks, D. J. Funk, R. D. Averitt, A. J. Taylor, and D. Babikov, “Temperature-dependent far-infrared spectra of single crystals of high explosives using terahertz time-domain spectroscopy,” J. Phys. Chem. A 109, 3501–3505 (2005).
    [Crossref]
  6. Y. C. Shen, T. Lo, P. F. Taday, B. E. Cole, W. R. Tribe, and M. C. Kemp, “Detection and identification of explosives using terahertz pulsed spectroscopic imaging,” Appl. Phys. Lett. 86, 241116–241118 (2005).
    [Crossref]
  7. J. F. Federici, D. Gary, B. Schulkin, F. Huang, H. Altan, R. Barat, and D. Zimdars, “Terahertz imaging using an interferometric array,” Appl. Phys. Lett. 83, 2477–2479 (2003).
    [Crossref]
  8. M. C. Kemp, P. F. Taday, B. E. Cole, J. A. Cluff, A. J. Fitzgerald, and W. R. Tribe, “Security applications of terahertz technology,” in Infrared Components and Their Applications, H. Gong, Y. Cai, and J. Chatard, eds., Proc. SPIE. 5070, 44–52 (2003).
    [Crossref]
  9. D. G. Allis, D. A. Prokhorova, and T. M. Korter, “Solid-state modeling of the terahertz spectrum of the high explosive HMX,” J. Phys. Chem. A 110, 1951–1959 (2006).
    [Crossref] [PubMed]
  10. T. P. Russell, P. J. Miller, G. J. Piermarini, and S. Block, “High-pressure phase transition in γ-Hexanitrohexaazaisowurtzitane,” J. Phys. Chem. 96, 5509–5512 (1992).
    [Crossref]
  11. J. L. Wang, Y. X. Ou, B. R. Chen, J. Q. Liu, L. Y. Lü, and W. R. Han, “The FIR and LR spectra of four polymorphs of Hexanitrohexaazaisowurtzitane,” Energetic Materials 11, 144–146 (2003).
  12. K. L. McNesby, J. E. Wolfe, J. B. Morris, and R. A. Pesce-Rodriguez, “Fourier transform Raman spectroscopy of some energetic materials and propellant formulations,” J. Raman Spectrosc. 25, 75–87 (1994).
    [Crossref]
  13. M. Walther, B. Fischer, M. Schall, H. Helm, and P. Uhd Jepsen, “Far-infrared vibrational spectra of all-trans, 9-cis and 13-cis retinal measured by THz time-domain spectroscopy,” Chem. Phys. Lett. 332, 389–395 (2000).
    [Crossref]
  14. A. G. Markelz, A. Roitberg, and E. J. Heilweil, “Pulsed terahertz spectroscopy of DNA, bovine serum albumin and collagen between 0.1 and 2.0 THz,” Chem. Phys. Lett. 320, 42–48 (2000).
    [Crossref]
  15. N. Li, J. L. Shen, J. H. Sun, L. S. Liang, X. Y. Xu, M. H. Lu, and Y. Jia, “Study on THz spectrum of Methamphetamine,” Opt. Express 13, 6750–6755 (2005), http://www.opticsexpress.org/abstract.cfm?URI=OPEX-13-18-6750.
    [Crossref]
  16. M. J. Frisch, M. Klene, M. A. Robb, and L. Blancafort, 2003 GAUSSIAN 03 (Revision B.05), Gaussian Inc., Pittsburgh, PA.
  17. A. D. McLean and G. S. Chandler, “Contracted Gaussian basis sets for molecular. calculations. I. Second row atoms, Z=11-18,” J. Chem. Phys. 72, 5639–5648 (1980).
    [Crossref]
  18. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, “Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions,” J. Chem. Phys. 72, 650–654 (1980).
    [Crossref]
  19. G. Zhou, J. Wang, W. He, N. Wong, A. Tian, and W. Li, “Theoretical investigation of four conformations of HNIW by B3LYP method,” J. Mol. Struct. (Theochem)  589–590, 273–280 (2002).
  20. Y. C. Shen, P. C. Upadhya, E. H. Linfield, and A. G. Davies, “Temperature-dependent low-frequency vibrational spectra of purine and adenine,” Appl. Phys. Lett. 82, 2350–2352 (2003).
    [Crossref]

2006 (1)

D. G. Allis, D. A. Prokhorova, and T. M. Korter, “Solid-state modeling of the terahertz spectrum of the high explosive HMX,” J. Phys. Chem. A 110, 1951–1959 (2006).
[Crossref] [PubMed]

2005 (3)

J. Barber, D. E. Hooks, D. J. Funk, R. D. Averitt, A. J. Taylor, and D. Babikov, “Temperature-dependent far-infrared spectra of single crystals of high explosives using terahertz time-domain spectroscopy,” J. Phys. Chem. A 109, 3501–3505 (2005).
[Crossref]

Y. C. Shen, T. Lo, P. F. Taday, B. E. Cole, W. R. Tribe, and M. C. Kemp, “Detection and identification of explosives using terahertz pulsed spectroscopic imaging,” Appl. Phys. Lett. 86, 241116–241118 (2005).
[Crossref]

N. Li, J. L. Shen, J. H. Sun, L. S. Liang, X. Y. Xu, M. H. Lu, and Y. Jia, “Study on THz spectrum of Methamphetamine,” Opt. Express 13, 6750–6755 (2005), http://www.opticsexpress.org/abstract.cfm?URI=OPEX-13-18-6750.
[Crossref]

2004 (4)

D. J. Funk, F. Calgaro, R. D. Averitt, M. L. T. Asaki, and A. J. Taylor, “THz transmission spectroscopy and imaging: application to the energetic materials PBX 9501 and PBX 9502,” Appl. Spectrosc. 58, 428–431 (2004).
[Crossref]

K. Yamamoto, M. Yamaguchi, F. Miyamaru, M. Tani, M. Hangyo, T. Ikeda, A. Matsushita, K. Koide, M. Tatsuno, and Y. Minami, “Noninvasive inspection of C-4 explosive in mails by terahertz time-domain spectroscopy,” Jpn. J. Appl. Phys. 43, L414–L417 (2004).
[Crossref]

F. Huang, B. Schulkin, H. Altan, J. F. Federici, D. Gary, R. Barat, D. Zimdars, M. Chen, and D. B. Tanner, “Terahertz study of 1,3,5-trinitro-s-triazine by time-domain and Fourier transform infrared spectroscopy,” Appl. Phys. Lett. 85, 5535–5537 (2004).
[Crossref]

Y. Q. Chen, H. B. Liu, Y. Q. Deng, D. Schauki, M. J. Fitch, R. Osiander, C. Dodson, J. B. Spicer, M. Shur, and X.-C. Zhang, “THz spectroscopic investigation of 2, 4-dinitrotoluene,” Chem. Phys. Lett. 400, 357–361 (2004).
[Crossref]

2003 (4)

J. F. Federici, D. Gary, B. Schulkin, F. Huang, H. Altan, R. Barat, and D. Zimdars, “Terahertz imaging using an interferometric array,” Appl. Phys. Lett. 83, 2477–2479 (2003).
[Crossref]

M. C. Kemp, P. F. Taday, B. E. Cole, J. A. Cluff, A. J. Fitzgerald, and W. R. Tribe, “Security applications of terahertz technology,” in Infrared Components and Their Applications, H. Gong, Y. Cai, and J. Chatard, eds., Proc. SPIE. 5070, 44–52 (2003).
[Crossref]

J. L. Wang, Y. X. Ou, B. R. Chen, J. Q. Liu, L. Y. Lü, and W. R. Han, “The FIR and LR spectra of four polymorphs of Hexanitrohexaazaisowurtzitane,” Energetic Materials 11, 144–146 (2003).

Y. C. Shen, P. C. Upadhya, E. H. Linfield, and A. G. Davies, “Temperature-dependent low-frequency vibrational spectra of purine and adenine,” Appl. Phys. Lett. 82, 2350–2352 (2003).
[Crossref]

2002 (1)

G. Zhou, J. Wang, W. He, N. Wong, A. Tian, and W. Li, “Theoretical investigation of four conformations of HNIW by B3LYP method,” J. Mol. Struct. (Theochem)  589–590, 273–280 (2002).

2000 (2)

M. Walther, B. Fischer, M. Schall, H. Helm, and P. Uhd Jepsen, “Far-infrared vibrational spectra of all-trans, 9-cis and 13-cis retinal measured by THz time-domain spectroscopy,” Chem. Phys. Lett. 332, 389–395 (2000).
[Crossref]

A. G. Markelz, A. Roitberg, and E. J. Heilweil, “Pulsed terahertz spectroscopy of DNA, bovine serum albumin and collagen between 0.1 and 2.0 THz,” Chem. Phys. Lett. 320, 42–48 (2000).
[Crossref]

1994 (1)

K. L. McNesby, J. E. Wolfe, J. B. Morris, and R. A. Pesce-Rodriguez, “Fourier transform Raman spectroscopy of some energetic materials and propellant formulations,” J. Raman Spectrosc. 25, 75–87 (1994).
[Crossref]

1992 (1)

T. P. Russell, P. J. Miller, G. J. Piermarini, and S. Block, “High-pressure phase transition in γ-Hexanitrohexaazaisowurtzitane,” J. Phys. Chem. 96, 5509–5512 (1992).
[Crossref]

1980 (2)

A. D. McLean and G. S. Chandler, “Contracted Gaussian basis sets for molecular. calculations. I. Second row atoms, Z=11-18,” J. Chem. Phys. 72, 5639–5648 (1980).
[Crossref]

R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, “Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions,” J. Chem. Phys. 72, 650–654 (1980).
[Crossref]

Allis, D. G.

D. G. Allis, D. A. Prokhorova, and T. M. Korter, “Solid-state modeling of the terahertz spectrum of the high explosive HMX,” J. Phys. Chem. A 110, 1951–1959 (2006).
[Crossref] [PubMed]

Altan, H.

F. Huang, B. Schulkin, H. Altan, J. F. Federici, D. Gary, R. Barat, D. Zimdars, M. Chen, and D. B. Tanner, “Terahertz study of 1,3,5-trinitro-s-triazine by time-domain and Fourier transform infrared spectroscopy,” Appl. Phys. Lett. 85, 5535–5537 (2004).
[Crossref]

J. F. Federici, D. Gary, B. Schulkin, F. Huang, H. Altan, R. Barat, and D. Zimdars, “Terahertz imaging using an interferometric array,” Appl. Phys. Lett. 83, 2477–2479 (2003).
[Crossref]

Asaki, M. L. T.

Averitt, R. D.

J. Barber, D. E. Hooks, D. J. Funk, R. D. Averitt, A. J. Taylor, and D. Babikov, “Temperature-dependent far-infrared spectra of single crystals of high explosives using terahertz time-domain spectroscopy,” J. Phys. Chem. A 109, 3501–3505 (2005).
[Crossref]

D. J. Funk, F. Calgaro, R. D. Averitt, M. L. T. Asaki, and A. J. Taylor, “THz transmission spectroscopy and imaging: application to the energetic materials PBX 9501 and PBX 9502,” Appl. Spectrosc. 58, 428–431 (2004).
[Crossref]

Babikov, D.

J. Barber, D. E. Hooks, D. J. Funk, R. D. Averitt, A. J. Taylor, and D. Babikov, “Temperature-dependent far-infrared spectra of single crystals of high explosives using terahertz time-domain spectroscopy,” J. Phys. Chem. A 109, 3501–3505 (2005).
[Crossref]

Barat, R.

F. Huang, B. Schulkin, H. Altan, J. F. Federici, D. Gary, R. Barat, D. Zimdars, M. Chen, and D. B. Tanner, “Terahertz study of 1,3,5-trinitro-s-triazine by time-domain and Fourier transform infrared spectroscopy,” Appl. Phys. Lett. 85, 5535–5537 (2004).
[Crossref]

J. F. Federici, D. Gary, B. Schulkin, F. Huang, H. Altan, R. Barat, and D. Zimdars, “Terahertz imaging using an interferometric array,” Appl. Phys. Lett. 83, 2477–2479 (2003).
[Crossref]

Barber, J.

J. Barber, D. E. Hooks, D. J. Funk, R. D. Averitt, A. J. Taylor, and D. Babikov, “Temperature-dependent far-infrared spectra of single crystals of high explosives using terahertz time-domain spectroscopy,” J. Phys. Chem. A 109, 3501–3505 (2005).
[Crossref]

Binkley, J. S.

R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, “Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions,” J. Chem. Phys. 72, 650–654 (1980).
[Crossref]

Blancafort, L.

M. J. Frisch, M. Klene, M. A. Robb, and L. Blancafort, 2003 GAUSSIAN 03 (Revision B.05), Gaussian Inc., Pittsburgh, PA.

Block, S.

T. P. Russell, P. J. Miller, G. J. Piermarini, and S. Block, “High-pressure phase transition in γ-Hexanitrohexaazaisowurtzitane,” J. Phys. Chem. 96, 5509–5512 (1992).
[Crossref]

Calgaro, F.

Chandler, G. S.

A. D. McLean and G. S. Chandler, “Contracted Gaussian basis sets for molecular. calculations. I. Second row atoms, Z=11-18,” J. Chem. Phys. 72, 5639–5648 (1980).
[Crossref]

Chen, B. R.

J. L. Wang, Y. X. Ou, B. R. Chen, J. Q. Liu, L. Y. Lü, and W. R. Han, “The FIR and LR spectra of four polymorphs of Hexanitrohexaazaisowurtzitane,” Energetic Materials 11, 144–146 (2003).

Chen, M.

F. Huang, B. Schulkin, H. Altan, J. F. Federici, D. Gary, R. Barat, D. Zimdars, M. Chen, and D. B. Tanner, “Terahertz study of 1,3,5-trinitro-s-triazine by time-domain and Fourier transform infrared spectroscopy,” Appl. Phys. Lett. 85, 5535–5537 (2004).
[Crossref]

Chen, Y. Q.

Y. Q. Chen, H. B. Liu, Y. Q. Deng, D. Schauki, M. J. Fitch, R. Osiander, C. Dodson, J. B. Spicer, M. Shur, and X.-C. Zhang, “THz spectroscopic investigation of 2, 4-dinitrotoluene,” Chem. Phys. Lett. 400, 357–361 (2004).
[Crossref]

Cluff, J. A.

M. C. Kemp, P. F. Taday, B. E. Cole, J. A. Cluff, A. J. Fitzgerald, and W. R. Tribe, “Security applications of terahertz technology,” in Infrared Components and Their Applications, H. Gong, Y. Cai, and J. Chatard, eds., Proc. SPIE. 5070, 44–52 (2003).
[Crossref]

Cole, B. E.

Y. C. Shen, T. Lo, P. F. Taday, B. E. Cole, W. R. Tribe, and M. C. Kemp, “Detection and identification of explosives using terahertz pulsed spectroscopic imaging,” Appl. Phys. Lett. 86, 241116–241118 (2005).
[Crossref]

M. C. Kemp, P. F. Taday, B. E. Cole, J. A. Cluff, A. J. Fitzgerald, and W. R. Tribe, “Security applications of terahertz technology,” in Infrared Components and Their Applications, H. Gong, Y. Cai, and J. Chatard, eds., Proc. SPIE. 5070, 44–52 (2003).
[Crossref]

Davies, A. G.

Y. C. Shen, P. C. Upadhya, E. H. Linfield, and A. G. Davies, “Temperature-dependent low-frequency vibrational spectra of purine and adenine,” Appl. Phys. Lett. 82, 2350–2352 (2003).
[Crossref]

Deng, Y. Q.

Y. Q. Chen, H. B. Liu, Y. Q. Deng, D. Schauki, M. J. Fitch, R. Osiander, C. Dodson, J. B. Spicer, M. Shur, and X.-C. Zhang, “THz spectroscopic investigation of 2, 4-dinitrotoluene,” Chem. Phys. Lett. 400, 357–361 (2004).
[Crossref]

Dodson, C.

Y. Q. Chen, H. B. Liu, Y. Q. Deng, D. Schauki, M. J. Fitch, R. Osiander, C. Dodson, J. B. Spicer, M. Shur, and X.-C. Zhang, “THz spectroscopic investigation of 2, 4-dinitrotoluene,” Chem. Phys. Lett. 400, 357–361 (2004).
[Crossref]

Federici, J. F.

F. Huang, B. Schulkin, H. Altan, J. F. Federici, D. Gary, R. Barat, D. Zimdars, M. Chen, and D. B. Tanner, “Terahertz study of 1,3,5-trinitro-s-triazine by time-domain and Fourier transform infrared spectroscopy,” Appl. Phys. Lett. 85, 5535–5537 (2004).
[Crossref]

J. F. Federici, D. Gary, B. Schulkin, F. Huang, H. Altan, R. Barat, and D. Zimdars, “Terahertz imaging using an interferometric array,” Appl. Phys. Lett. 83, 2477–2479 (2003).
[Crossref]

Fischer, B.

M. Walther, B. Fischer, M. Schall, H. Helm, and P. Uhd Jepsen, “Far-infrared vibrational spectra of all-trans, 9-cis and 13-cis retinal measured by THz time-domain spectroscopy,” Chem. Phys. Lett. 332, 389–395 (2000).
[Crossref]

Fitch, M. J.

Y. Q. Chen, H. B. Liu, Y. Q. Deng, D. Schauki, M. J. Fitch, R. Osiander, C. Dodson, J. B. Spicer, M. Shur, and X.-C. Zhang, “THz spectroscopic investigation of 2, 4-dinitrotoluene,” Chem. Phys. Lett. 400, 357–361 (2004).
[Crossref]

Fitzgerald, A. J.

M. C. Kemp, P. F. Taday, B. E. Cole, J. A. Cluff, A. J. Fitzgerald, and W. R. Tribe, “Security applications of terahertz technology,” in Infrared Components and Their Applications, H. Gong, Y. Cai, and J. Chatard, eds., Proc. SPIE. 5070, 44–52 (2003).
[Crossref]

Frisch, M. J.

M. J. Frisch, M. Klene, M. A. Robb, and L. Blancafort, 2003 GAUSSIAN 03 (Revision B.05), Gaussian Inc., Pittsburgh, PA.

Funk, D. J.

J. Barber, D. E. Hooks, D. J. Funk, R. D. Averitt, A. J. Taylor, and D. Babikov, “Temperature-dependent far-infrared spectra of single crystals of high explosives using terahertz time-domain spectroscopy,” J. Phys. Chem. A 109, 3501–3505 (2005).
[Crossref]

D. J. Funk, F. Calgaro, R. D. Averitt, M. L. T. Asaki, and A. J. Taylor, “THz transmission spectroscopy and imaging: application to the energetic materials PBX 9501 and PBX 9502,” Appl. Spectrosc. 58, 428–431 (2004).
[Crossref]

Gary, D.

F. Huang, B. Schulkin, H. Altan, J. F. Federici, D. Gary, R. Barat, D. Zimdars, M. Chen, and D. B. Tanner, “Terahertz study of 1,3,5-trinitro-s-triazine by time-domain and Fourier transform infrared spectroscopy,” Appl. Phys. Lett. 85, 5535–5537 (2004).
[Crossref]

J. F. Federici, D. Gary, B. Schulkin, F. Huang, H. Altan, R. Barat, and D. Zimdars, “Terahertz imaging using an interferometric array,” Appl. Phys. Lett. 83, 2477–2479 (2003).
[Crossref]

Han, W. R.

J. L. Wang, Y. X. Ou, B. R. Chen, J. Q. Liu, L. Y. Lü, and W. R. Han, “The FIR and LR spectra of four polymorphs of Hexanitrohexaazaisowurtzitane,” Energetic Materials 11, 144–146 (2003).

Hangyo, M.

K. Yamamoto, M. Yamaguchi, F. Miyamaru, M. Tani, M. Hangyo, T. Ikeda, A. Matsushita, K. Koide, M. Tatsuno, and Y. Minami, “Noninvasive inspection of C-4 explosive in mails by terahertz time-domain spectroscopy,” Jpn. J. Appl. Phys. 43, L414–L417 (2004).
[Crossref]

He, W.

G. Zhou, J. Wang, W. He, N. Wong, A. Tian, and W. Li, “Theoretical investigation of four conformations of HNIW by B3LYP method,” J. Mol. Struct. (Theochem)  589–590, 273–280 (2002).

Heilweil, E. J.

A. G. Markelz, A. Roitberg, and E. J. Heilweil, “Pulsed terahertz spectroscopy of DNA, bovine serum albumin and collagen between 0.1 and 2.0 THz,” Chem. Phys. Lett. 320, 42–48 (2000).
[Crossref]

Helm, H.

M. Walther, B. Fischer, M. Schall, H. Helm, and P. Uhd Jepsen, “Far-infrared vibrational spectra of all-trans, 9-cis and 13-cis retinal measured by THz time-domain spectroscopy,” Chem. Phys. Lett. 332, 389–395 (2000).
[Crossref]

Hooks, D. E.

J. Barber, D. E. Hooks, D. J. Funk, R. D. Averitt, A. J. Taylor, and D. Babikov, “Temperature-dependent far-infrared spectra of single crystals of high explosives using terahertz time-domain spectroscopy,” J. Phys. Chem. A 109, 3501–3505 (2005).
[Crossref]

Huang, F.

F. Huang, B. Schulkin, H. Altan, J. F. Federici, D. Gary, R. Barat, D. Zimdars, M. Chen, and D. B. Tanner, “Terahertz study of 1,3,5-trinitro-s-triazine by time-domain and Fourier transform infrared spectroscopy,” Appl. Phys. Lett. 85, 5535–5537 (2004).
[Crossref]

J. F. Federici, D. Gary, B. Schulkin, F. Huang, H. Altan, R. Barat, and D. Zimdars, “Terahertz imaging using an interferometric array,” Appl. Phys. Lett. 83, 2477–2479 (2003).
[Crossref]

Ikeda, T.

K. Yamamoto, M. Yamaguchi, F. Miyamaru, M. Tani, M. Hangyo, T. Ikeda, A. Matsushita, K. Koide, M. Tatsuno, and Y. Minami, “Noninvasive inspection of C-4 explosive in mails by terahertz time-domain spectroscopy,” Jpn. J. Appl. Phys. 43, L414–L417 (2004).
[Crossref]

Jia, Y.

Kemp, M. C.

Y. C. Shen, T. Lo, P. F. Taday, B. E. Cole, W. R. Tribe, and M. C. Kemp, “Detection and identification of explosives using terahertz pulsed spectroscopic imaging,” Appl. Phys. Lett. 86, 241116–241118 (2005).
[Crossref]

M. C. Kemp, P. F. Taday, B. E. Cole, J. A. Cluff, A. J. Fitzgerald, and W. R. Tribe, “Security applications of terahertz technology,” in Infrared Components and Their Applications, H. Gong, Y. Cai, and J. Chatard, eds., Proc. SPIE. 5070, 44–52 (2003).
[Crossref]

Klene, M.

M. J. Frisch, M. Klene, M. A. Robb, and L. Blancafort, 2003 GAUSSIAN 03 (Revision B.05), Gaussian Inc., Pittsburgh, PA.

Koide, K.

K. Yamamoto, M. Yamaguchi, F. Miyamaru, M. Tani, M. Hangyo, T. Ikeda, A. Matsushita, K. Koide, M. Tatsuno, and Y. Minami, “Noninvasive inspection of C-4 explosive in mails by terahertz time-domain spectroscopy,” Jpn. J. Appl. Phys. 43, L414–L417 (2004).
[Crossref]

Korter, T. M.

D. G. Allis, D. A. Prokhorova, and T. M. Korter, “Solid-state modeling of the terahertz spectrum of the high explosive HMX,” J. Phys. Chem. A 110, 1951–1959 (2006).
[Crossref] [PubMed]

Krishnan, R.

R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, “Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions,” J. Chem. Phys. 72, 650–654 (1980).
[Crossref]

Li, N.

Li, W.

G. Zhou, J. Wang, W. He, N. Wong, A. Tian, and W. Li, “Theoretical investigation of four conformations of HNIW by B3LYP method,” J. Mol. Struct. (Theochem)  589–590, 273–280 (2002).

Liang, L. S.

Linfield, E. H.

Y. C. Shen, P. C. Upadhya, E. H. Linfield, and A. G. Davies, “Temperature-dependent low-frequency vibrational spectra of purine and adenine,” Appl. Phys. Lett. 82, 2350–2352 (2003).
[Crossref]

Liu, H. B.

Y. Q. Chen, H. B. Liu, Y. Q. Deng, D. Schauki, M. J. Fitch, R. Osiander, C. Dodson, J. B. Spicer, M. Shur, and X.-C. Zhang, “THz spectroscopic investigation of 2, 4-dinitrotoluene,” Chem. Phys. Lett. 400, 357–361 (2004).
[Crossref]

Liu, J. Q.

J. L. Wang, Y. X. Ou, B. R. Chen, J. Q. Liu, L. Y. Lü, and W. R. Han, “The FIR and LR spectra of four polymorphs of Hexanitrohexaazaisowurtzitane,” Energetic Materials 11, 144–146 (2003).

Lo, T.

Y. C. Shen, T. Lo, P. F. Taday, B. E. Cole, W. R. Tribe, and M. C. Kemp, “Detection and identification of explosives using terahertz pulsed spectroscopic imaging,” Appl. Phys. Lett. 86, 241116–241118 (2005).
[Crossref]

Lu, M. H.

Lü, L. Y.

J. L. Wang, Y. X. Ou, B. R. Chen, J. Q. Liu, L. Y. Lü, and W. R. Han, “The FIR and LR spectra of four polymorphs of Hexanitrohexaazaisowurtzitane,” Energetic Materials 11, 144–146 (2003).

Markelz, A. G.

A. G. Markelz, A. Roitberg, and E. J. Heilweil, “Pulsed terahertz spectroscopy of DNA, bovine serum albumin and collagen between 0.1 and 2.0 THz,” Chem. Phys. Lett. 320, 42–48 (2000).
[Crossref]

Matsushita, A.

K. Yamamoto, M. Yamaguchi, F. Miyamaru, M. Tani, M. Hangyo, T. Ikeda, A. Matsushita, K. Koide, M. Tatsuno, and Y. Minami, “Noninvasive inspection of C-4 explosive in mails by terahertz time-domain spectroscopy,” Jpn. J. Appl. Phys. 43, L414–L417 (2004).
[Crossref]

McLean, A. D.

A. D. McLean and G. S. Chandler, “Contracted Gaussian basis sets for molecular. calculations. I. Second row atoms, Z=11-18,” J. Chem. Phys. 72, 5639–5648 (1980).
[Crossref]

McNesby, K. L.

K. L. McNesby, J. E. Wolfe, J. B. Morris, and R. A. Pesce-Rodriguez, “Fourier transform Raman spectroscopy of some energetic materials and propellant formulations,” J. Raman Spectrosc. 25, 75–87 (1994).
[Crossref]

Miller, P. J.

T. P. Russell, P. J. Miller, G. J. Piermarini, and S. Block, “High-pressure phase transition in γ-Hexanitrohexaazaisowurtzitane,” J. Phys. Chem. 96, 5509–5512 (1992).
[Crossref]

Minami, Y.

K. Yamamoto, M. Yamaguchi, F. Miyamaru, M. Tani, M. Hangyo, T. Ikeda, A. Matsushita, K. Koide, M. Tatsuno, and Y. Minami, “Noninvasive inspection of C-4 explosive in mails by terahertz time-domain spectroscopy,” Jpn. J. Appl. Phys. 43, L414–L417 (2004).
[Crossref]

Miyamaru, F.

K. Yamamoto, M. Yamaguchi, F. Miyamaru, M. Tani, M. Hangyo, T. Ikeda, A. Matsushita, K. Koide, M. Tatsuno, and Y. Minami, “Noninvasive inspection of C-4 explosive in mails by terahertz time-domain spectroscopy,” Jpn. J. Appl. Phys. 43, L414–L417 (2004).
[Crossref]

Morris, J. B.

K. L. McNesby, J. E. Wolfe, J. B. Morris, and R. A. Pesce-Rodriguez, “Fourier transform Raman spectroscopy of some energetic materials and propellant formulations,” J. Raman Spectrosc. 25, 75–87 (1994).
[Crossref]

Osiander, R.

Y. Q. Chen, H. B. Liu, Y. Q. Deng, D. Schauki, M. J. Fitch, R. Osiander, C. Dodson, J. B. Spicer, M. Shur, and X.-C. Zhang, “THz spectroscopic investigation of 2, 4-dinitrotoluene,” Chem. Phys. Lett. 400, 357–361 (2004).
[Crossref]

Ou, Y. X.

J. L. Wang, Y. X. Ou, B. R. Chen, J. Q. Liu, L. Y. Lü, and W. R. Han, “The FIR and LR spectra of four polymorphs of Hexanitrohexaazaisowurtzitane,” Energetic Materials 11, 144–146 (2003).

Pesce-Rodriguez, R. A.

K. L. McNesby, J. E. Wolfe, J. B. Morris, and R. A. Pesce-Rodriguez, “Fourier transform Raman spectroscopy of some energetic materials and propellant formulations,” J. Raman Spectrosc. 25, 75–87 (1994).
[Crossref]

Piermarini, G. J.

T. P. Russell, P. J. Miller, G. J. Piermarini, and S. Block, “High-pressure phase transition in γ-Hexanitrohexaazaisowurtzitane,” J. Phys. Chem. 96, 5509–5512 (1992).
[Crossref]

Pople, J. A.

R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, “Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions,” J. Chem. Phys. 72, 650–654 (1980).
[Crossref]

Prokhorova, D. A.

D. G. Allis, D. A. Prokhorova, and T. M. Korter, “Solid-state modeling of the terahertz spectrum of the high explosive HMX,” J. Phys. Chem. A 110, 1951–1959 (2006).
[Crossref] [PubMed]

Robb, M. A.

M. J. Frisch, M. Klene, M. A. Robb, and L. Blancafort, 2003 GAUSSIAN 03 (Revision B.05), Gaussian Inc., Pittsburgh, PA.

Roitberg, A.

A. G. Markelz, A. Roitberg, and E. J. Heilweil, “Pulsed terahertz spectroscopy of DNA, bovine serum albumin and collagen between 0.1 and 2.0 THz,” Chem. Phys. Lett. 320, 42–48 (2000).
[Crossref]

Russell, T. P.

T. P. Russell, P. J. Miller, G. J. Piermarini, and S. Block, “High-pressure phase transition in γ-Hexanitrohexaazaisowurtzitane,” J. Phys. Chem. 96, 5509–5512 (1992).
[Crossref]

Schall, M.

M. Walther, B. Fischer, M. Schall, H. Helm, and P. Uhd Jepsen, “Far-infrared vibrational spectra of all-trans, 9-cis and 13-cis retinal measured by THz time-domain spectroscopy,” Chem. Phys. Lett. 332, 389–395 (2000).
[Crossref]

Schauki, D.

Y. Q. Chen, H. B. Liu, Y. Q. Deng, D. Schauki, M. J. Fitch, R. Osiander, C. Dodson, J. B. Spicer, M. Shur, and X.-C. Zhang, “THz spectroscopic investigation of 2, 4-dinitrotoluene,” Chem. Phys. Lett. 400, 357–361 (2004).
[Crossref]

Schulkin, B.

F. Huang, B. Schulkin, H. Altan, J. F. Federici, D. Gary, R. Barat, D. Zimdars, M. Chen, and D. B. Tanner, “Terahertz study of 1,3,5-trinitro-s-triazine by time-domain and Fourier transform infrared spectroscopy,” Appl. Phys. Lett. 85, 5535–5537 (2004).
[Crossref]

J. F. Federici, D. Gary, B. Schulkin, F. Huang, H. Altan, R. Barat, and D. Zimdars, “Terahertz imaging using an interferometric array,” Appl. Phys. Lett. 83, 2477–2479 (2003).
[Crossref]

Seeger, R.

R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, “Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions,” J. Chem. Phys. 72, 650–654 (1980).
[Crossref]

Shen, J. L.

Shen, Y. C.

Y. C. Shen, T. Lo, P. F. Taday, B. E. Cole, W. R. Tribe, and M. C. Kemp, “Detection and identification of explosives using terahertz pulsed spectroscopic imaging,” Appl. Phys. Lett. 86, 241116–241118 (2005).
[Crossref]

Y. C. Shen, P. C. Upadhya, E. H. Linfield, and A. G. Davies, “Temperature-dependent low-frequency vibrational spectra of purine and adenine,” Appl. Phys. Lett. 82, 2350–2352 (2003).
[Crossref]

Shur, M.

Y. Q. Chen, H. B. Liu, Y. Q. Deng, D. Schauki, M. J. Fitch, R. Osiander, C. Dodson, J. B. Spicer, M. Shur, and X.-C. Zhang, “THz spectroscopic investigation of 2, 4-dinitrotoluene,” Chem. Phys. Lett. 400, 357–361 (2004).
[Crossref]

Spicer, J. B.

Y. Q. Chen, H. B. Liu, Y. Q. Deng, D. Schauki, M. J. Fitch, R. Osiander, C. Dodson, J. B. Spicer, M. Shur, and X.-C. Zhang, “THz spectroscopic investigation of 2, 4-dinitrotoluene,” Chem. Phys. Lett. 400, 357–361 (2004).
[Crossref]

Sun, J. H.

Taday, P. F.

Y. C. Shen, T. Lo, P. F. Taday, B. E. Cole, W. R. Tribe, and M. C. Kemp, “Detection and identification of explosives using terahertz pulsed spectroscopic imaging,” Appl. Phys. Lett. 86, 241116–241118 (2005).
[Crossref]

M. C. Kemp, P. F. Taday, B. E. Cole, J. A. Cluff, A. J. Fitzgerald, and W. R. Tribe, “Security applications of terahertz technology,” in Infrared Components and Their Applications, H. Gong, Y. Cai, and J. Chatard, eds., Proc. SPIE. 5070, 44–52 (2003).
[Crossref]

Tani, M.

K. Yamamoto, M. Yamaguchi, F. Miyamaru, M. Tani, M. Hangyo, T. Ikeda, A. Matsushita, K. Koide, M. Tatsuno, and Y. Minami, “Noninvasive inspection of C-4 explosive in mails by terahertz time-domain spectroscopy,” Jpn. J. Appl. Phys. 43, L414–L417 (2004).
[Crossref]

Tanner, D. B.

F. Huang, B. Schulkin, H. Altan, J. F. Federici, D. Gary, R. Barat, D. Zimdars, M. Chen, and D. B. Tanner, “Terahertz study of 1,3,5-trinitro-s-triazine by time-domain and Fourier transform infrared spectroscopy,” Appl. Phys. Lett. 85, 5535–5537 (2004).
[Crossref]

Tatsuno, M.

K. Yamamoto, M. Yamaguchi, F. Miyamaru, M. Tani, M. Hangyo, T. Ikeda, A. Matsushita, K. Koide, M. Tatsuno, and Y. Minami, “Noninvasive inspection of C-4 explosive in mails by terahertz time-domain spectroscopy,” Jpn. J. Appl. Phys. 43, L414–L417 (2004).
[Crossref]

Taylor, A. J.

J. Barber, D. E. Hooks, D. J. Funk, R. D. Averitt, A. J. Taylor, and D. Babikov, “Temperature-dependent far-infrared spectra of single crystals of high explosives using terahertz time-domain spectroscopy,” J. Phys. Chem. A 109, 3501–3505 (2005).
[Crossref]

D. J. Funk, F. Calgaro, R. D. Averitt, M. L. T. Asaki, and A. J. Taylor, “THz transmission spectroscopy and imaging: application to the energetic materials PBX 9501 and PBX 9502,” Appl. Spectrosc. 58, 428–431 (2004).
[Crossref]

Tian, A.

G. Zhou, J. Wang, W. He, N. Wong, A. Tian, and W. Li, “Theoretical investigation of four conformations of HNIW by B3LYP method,” J. Mol. Struct. (Theochem)  589–590, 273–280 (2002).

Tribe, W. R.

Y. C. Shen, T. Lo, P. F. Taday, B. E. Cole, W. R. Tribe, and M. C. Kemp, “Detection and identification of explosives using terahertz pulsed spectroscopic imaging,” Appl. Phys. Lett. 86, 241116–241118 (2005).
[Crossref]

M. C. Kemp, P. F. Taday, B. E. Cole, J. A. Cluff, A. J. Fitzgerald, and W. R. Tribe, “Security applications of terahertz technology,” in Infrared Components and Their Applications, H. Gong, Y. Cai, and J. Chatard, eds., Proc. SPIE. 5070, 44–52 (2003).
[Crossref]

Uhd Jepsen, P.

M. Walther, B. Fischer, M. Schall, H. Helm, and P. Uhd Jepsen, “Far-infrared vibrational spectra of all-trans, 9-cis and 13-cis retinal measured by THz time-domain spectroscopy,” Chem. Phys. Lett. 332, 389–395 (2000).
[Crossref]

Upadhya, P. C.

Y. C. Shen, P. C. Upadhya, E. H. Linfield, and A. G. Davies, “Temperature-dependent low-frequency vibrational spectra of purine and adenine,” Appl. Phys. Lett. 82, 2350–2352 (2003).
[Crossref]

Walther, M.

M. Walther, B. Fischer, M. Schall, H. Helm, and P. Uhd Jepsen, “Far-infrared vibrational spectra of all-trans, 9-cis and 13-cis retinal measured by THz time-domain spectroscopy,” Chem. Phys. Lett. 332, 389–395 (2000).
[Crossref]

Wang, J.

G. Zhou, J. Wang, W. He, N. Wong, A. Tian, and W. Li, “Theoretical investigation of four conformations of HNIW by B3LYP method,” J. Mol. Struct. (Theochem)  589–590, 273–280 (2002).

Wang, J. L.

J. L. Wang, Y. X. Ou, B. R. Chen, J. Q. Liu, L. Y. Lü, and W. R. Han, “The FIR and LR spectra of four polymorphs of Hexanitrohexaazaisowurtzitane,” Energetic Materials 11, 144–146 (2003).

Wolfe, J. E.

K. L. McNesby, J. E. Wolfe, J. B. Morris, and R. A. Pesce-Rodriguez, “Fourier transform Raman spectroscopy of some energetic materials and propellant formulations,” J. Raman Spectrosc. 25, 75–87 (1994).
[Crossref]

Wong, N.

G. Zhou, J. Wang, W. He, N. Wong, A. Tian, and W. Li, “Theoretical investigation of four conformations of HNIW by B3LYP method,” J. Mol. Struct. (Theochem)  589–590, 273–280 (2002).

Xu, X. Y.

Yamaguchi, M.

K. Yamamoto, M. Yamaguchi, F. Miyamaru, M. Tani, M. Hangyo, T. Ikeda, A. Matsushita, K. Koide, M. Tatsuno, and Y. Minami, “Noninvasive inspection of C-4 explosive in mails by terahertz time-domain spectroscopy,” Jpn. J. Appl. Phys. 43, L414–L417 (2004).
[Crossref]

Yamamoto, K.

K. Yamamoto, M. Yamaguchi, F. Miyamaru, M. Tani, M. Hangyo, T. Ikeda, A. Matsushita, K. Koide, M. Tatsuno, and Y. Minami, “Noninvasive inspection of C-4 explosive in mails by terahertz time-domain spectroscopy,” Jpn. J. Appl. Phys. 43, L414–L417 (2004).
[Crossref]

Zhang, X.-C.

Y. Q. Chen, H. B. Liu, Y. Q. Deng, D. Schauki, M. J. Fitch, R. Osiander, C. Dodson, J. B. Spicer, M. Shur, and X.-C. Zhang, “THz spectroscopic investigation of 2, 4-dinitrotoluene,” Chem. Phys. Lett. 400, 357–361 (2004).
[Crossref]

Zhou, G.

G. Zhou, J. Wang, W. He, N. Wong, A. Tian, and W. Li, “Theoretical investigation of four conformations of HNIW by B3LYP method,” J. Mol. Struct. (Theochem)  589–590, 273–280 (2002).

Zimdars, D.

F. Huang, B. Schulkin, H. Altan, J. F. Federici, D. Gary, R. Barat, D. Zimdars, M. Chen, and D. B. Tanner, “Terahertz study of 1,3,5-trinitro-s-triazine by time-domain and Fourier transform infrared spectroscopy,” Appl. Phys. Lett. 85, 5535–5537 (2004).
[Crossref]

J. F. Federici, D. Gary, B. Schulkin, F. Huang, H. Altan, R. Barat, and D. Zimdars, “Terahertz imaging using an interferometric array,” Appl. Phys. Lett. 83, 2477–2479 (2003).
[Crossref]

Appl. Phys. Lett. (4)

F. Huang, B. Schulkin, H. Altan, J. F. Federici, D. Gary, R. Barat, D. Zimdars, M. Chen, and D. B. Tanner, “Terahertz study of 1,3,5-trinitro-s-triazine by time-domain and Fourier transform infrared spectroscopy,” Appl. Phys. Lett. 85, 5535–5537 (2004).
[Crossref]

Y. C. Shen, T. Lo, P. F. Taday, B. E. Cole, W. R. Tribe, and M. C. Kemp, “Detection and identification of explosives using terahertz pulsed spectroscopic imaging,” Appl. Phys. Lett. 86, 241116–241118 (2005).
[Crossref]

J. F. Federici, D. Gary, B. Schulkin, F. Huang, H. Altan, R. Barat, and D. Zimdars, “Terahertz imaging using an interferometric array,” Appl. Phys. Lett. 83, 2477–2479 (2003).
[Crossref]

Y. C. Shen, P. C. Upadhya, E. H. Linfield, and A. G. Davies, “Temperature-dependent low-frequency vibrational spectra of purine and adenine,” Appl. Phys. Lett. 82, 2350–2352 (2003).
[Crossref]

Appl. Spectrosc. (1)

Chem. Phys. Lett. (3)

Y. Q. Chen, H. B. Liu, Y. Q. Deng, D. Schauki, M. J. Fitch, R. Osiander, C. Dodson, J. B. Spicer, M. Shur, and X.-C. Zhang, “THz spectroscopic investigation of 2, 4-dinitrotoluene,” Chem. Phys. Lett. 400, 357–361 (2004).
[Crossref]

M. Walther, B. Fischer, M. Schall, H. Helm, and P. Uhd Jepsen, “Far-infrared vibrational spectra of all-trans, 9-cis and 13-cis retinal measured by THz time-domain spectroscopy,” Chem. Phys. Lett. 332, 389–395 (2000).
[Crossref]

A. G. Markelz, A. Roitberg, and E. J. Heilweil, “Pulsed terahertz spectroscopy of DNA, bovine serum albumin and collagen between 0.1 and 2.0 THz,” Chem. Phys. Lett. 320, 42–48 (2000).
[Crossref]

Energetic Materials (1)

J. L. Wang, Y. X. Ou, B. R. Chen, J. Q. Liu, L. Y. Lü, and W. R. Han, “The FIR and LR spectra of four polymorphs of Hexanitrohexaazaisowurtzitane,” Energetic Materials 11, 144–146 (2003).

J. Chem. Phys. (2)

A. D. McLean and G. S. Chandler, “Contracted Gaussian basis sets for molecular. calculations. I. Second row atoms, Z=11-18,” J. Chem. Phys. 72, 5639–5648 (1980).
[Crossref]

R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, “Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions,” J. Chem. Phys. 72, 650–654 (1980).
[Crossref]

J. Mol. Struct. (1)

G. Zhou, J. Wang, W. He, N. Wong, A. Tian, and W. Li, “Theoretical investigation of four conformations of HNIW by B3LYP method,” J. Mol. Struct. (Theochem)  589–590, 273–280 (2002).

J. Phys. Chem. (1)

T. P. Russell, P. J. Miller, G. J. Piermarini, and S. Block, “High-pressure phase transition in γ-Hexanitrohexaazaisowurtzitane,” J. Phys. Chem. 96, 5509–5512 (1992).
[Crossref]

J. Phys. Chem. A (2)

J. Barber, D. E. Hooks, D. J. Funk, R. D. Averitt, A. J. Taylor, and D. Babikov, “Temperature-dependent far-infrared spectra of single crystals of high explosives using terahertz time-domain spectroscopy,” J. Phys. Chem. A 109, 3501–3505 (2005).
[Crossref]

D. G. Allis, D. A. Prokhorova, and T. M. Korter, “Solid-state modeling of the terahertz spectrum of the high explosive HMX,” J. Phys. Chem. A 110, 1951–1959 (2006).
[Crossref] [PubMed]

J. Raman Spectrosc. (1)

K. L. McNesby, J. E. Wolfe, J. B. Morris, and R. A. Pesce-Rodriguez, “Fourier transform Raman spectroscopy of some energetic materials and propellant formulations,” J. Raman Spectrosc. 25, 75–87 (1994).
[Crossref]

Jpn. J. Appl. Phys. (1)

K. Yamamoto, M. Yamaguchi, F. Miyamaru, M. Tani, M. Hangyo, T. Ikeda, A. Matsushita, K. Koide, M. Tatsuno, and Y. Minami, “Noninvasive inspection of C-4 explosive in mails by terahertz time-domain spectroscopy,” Jpn. J. Appl. Phys. 43, L414–L417 (2004).
[Crossref]

Opt. Express (1)

Proc. SPIE. (1)

M. C. Kemp, P. F. Taday, B. E. Cole, J. A. Cluff, A. J. Fitzgerald, and W. R. Tribe, “Security applications of terahertz technology,” in Infrared Components and Their Applications, H. Gong, Y. Cai, and J. Chatard, eds., Proc. SPIE. 5070, 44–52 (2003).
[Crossref]

Other (1)

M. J. Frisch, M. Klene, M. A. Robb, and L. Blancafort, 2003 GAUSSIAN 03 (Revision B.05), Gaussian Inc., Pittsburgh, PA.

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Figures (4)

Fig. 1.
Fig. 1.

Frequency-dependent refraction index n(v) and absorption coefficient α(v) of γ-HNIW.

Fig. 2.
Fig. 2.

Frequency-dependent complex dielectric function of γ-HNIW. ε1 and ε2 are the real part and imaginary part of the dielectric function.

Fig. 3.
Fig. 3.

Molecular structure and serial number of atoms in γ-HNIW.

Fig. 4.
Fig. 4.

Comparison of absorption spectra between the experiment and the simulation

Tables (2)

Tables Icon

Table. 1 Comparison of selected structural parameters for γ-HNIW at B3LYP/6-311 G (d, p) level with the literature values19; bond distances r in (Å), bond angles ∠ (in degree) and dihedral angles τ(in degree), dipole moment (in Debye), and total energies (in Hartrees).

Tables Icon

Table. 2 Assignments of observed vibrational frequencies for γ-HNIW

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