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, J. Chatard, eds., Proc. SPIE. 5070, 44-52 (2003).
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    [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.
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  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)

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]

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]

2003 (3)

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]

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).

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]

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]

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]

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]

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]

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]

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]

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]

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. (Theochem) (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)

Other (2)

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

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, J. Chatard, eds., Proc. SPIE. 5070, 44-52 (2003).
[CrossRef]

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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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