Abstract

The spectral absorption features of methamphetamine (MA), one of the most widely consumed illicit drugs in the world, are studied experimentally by Terahertz (THz) time-domain spectroscopy (THz-TDS), and the characteristic absorption spectra are obtained in the range of 0.2 to 2.6 THz. The vibrational frequencies are calculated using the density functional theory (DFT). Theoretical results show significant agreement with experimental results, and identification of vibrational modes are given. The calculated results further confirm that the characteristic frequencies come from the collective vibrational modes. The results suggest that use of the THz-TDS technique can be an effective way to inspect for illicit drugs.

©2005 Optical Society of America

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References

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  1. K. Kawase, Y. Ogawa, Y. Watanable, and H. Inoue, “Non-destructive terahertz imaging of illicit drugs using spectral fingerprints,” Opt. Express 11, 2549–2554 (2003), http://www.opticsexpress.org/abstract.cfm?URI=OPEX-11-20-2549.
    [Crossref] [PubMed]
  2. B. M. Fischer, M. Walther, and P. U. Jepsen, “Far-infrared vibrational modes of DNA components studied by terahertz time-domain spectroscopy,” Phys. Med. Biol. 47, 3807–3814 (2002).
    [Crossref] [PubMed]
  3. S. P. Mickan, A. Menikh, H. Liu, C. A. Mannella, R. MacColl, D. Abbott, J. Munch, and X.-C. Zhang, “Label-free bioaffinity detection using terahertz technology,” Phys. Med. Biol. 47, 3789–3795 (2002).
    [Crossref] [PubMed]
  4. P. H. Bolivar, M. Brucherseifer, M. Nagel, H. Kurz, A. Bosserhoff, and R. Buttner, “Label-free probing of genes by time-domain terahertz sensing,” Phys. Med. Biol. 47, 3815–3821 (2002).
    [Crossref]
  5. M. Brucherseifer, M. Nagel, P. H. Bolivar, and H. Kurz, “Label-free probing of the binding state of DNA by time-domain terahertz sensing,” Appl. Phys. Lett. 77, 4049–4051 (2000).
    [Crossref]
  6. A. Markelz, S. Whitmire, J. Hillebrecht, and R. Birge, “THz time domain spectroscopy of biomolecular conformational modes,” Phys. Med. Biol. 47, 3797–3805 (2002).
    [Crossref] [PubMed]
  7. M. Walther, P. Plochocka, B. Fischer, H. Helm, and P. U. Jepsen, “Collective vibrational modes in biological molecules investigated by terahertz time-domain spectroscopy,” Biopolymers 67, 310–313 (2002).
    [Crossref] [PubMed]
  8. K. Kawase, “Terahertz imaging for drug detection and large-scale integrated circuit inspection,” Opt. Photon. News 15 (10), 34–39 (2004).
    [Crossref]
  9. M. J. Frisch, et al., GAUSSIAN03, Gaussian Inc., Pittsburgh, Pa., 2003.
  10. A. D. Becke, “Density-functional thermochemistry. III. The role of exact exchange,” J. Chem. Phys. 98, 5648–5652 (1993).
    [Crossref]
  11. C. Lee, W. Yang, and R. G. Parr, “Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density,” Phys. Rev. B 37, 785–789 (1988).
    [Crossref]

2004 (1)

K. Kawase, “Terahertz imaging for drug detection and large-scale integrated circuit inspection,” Opt. Photon. News 15 (10), 34–39 (2004).
[Crossref]

2003 (1)

2002 (5)

A. Markelz, S. Whitmire, J. Hillebrecht, and R. Birge, “THz time domain spectroscopy of biomolecular conformational modes,” Phys. Med. Biol. 47, 3797–3805 (2002).
[Crossref] [PubMed]

M. Walther, P. Plochocka, B. Fischer, H. Helm, and P. U. Jepsen, “Collective vibrational modes in biological molecules investigated by terahertz time-domain spectroscopy,” Biopolymers 67, 310–313 (2002).
[Crossref] [PubMed]

B. M. Fischer, M. Walther, and P. U. Jepsen, “Far-infrared vibrational modes of DNA components studied by terahertz time-domain spectroscopy,” Phys. Med. Biol. 47, 3807–3814 (2002).
[Crossref] [PubMed]

S. P. Mickan, A. Menikh, H. Liu, C. A. Mannella, R. MacColl, D. Abbott, J. Munch, and X.-C. Zhang, “Label-free bioaffinity detection using terahertz technology,” Phys. Med. Biol. 47, 3789–3795 (2002).
[Crossref] [PubMed]

P. H. Bolivar, M. Brucherseifer, M. Nagel, H. Kurz, A. Bosserhoff, and R. Buttner, “Label-free probing of genes by time-domain terahertz sensing,” Phys. Med. Biol. 47, 3815–3821 (2002).
[Crossref]

2000 (1)

M. Brucherseifer, M. Nagel, P. H. Bolivar, and H. Kurz, “Label-free probing of the binding state of DNA by time-domain terahertz sensing,” Appl. Phys. Lett. 77, 4049–4051 (2000).
[Crossref]

1993 (1)

A. D. Becke, “Density-functional thermochemistry. III. The role of exact exchange,” J. Chem. Phys. 98, 5648–5652 (1993).
[Crossref]

1988 (1)

C. Lee, W. Yang, and R. G. Parr, “Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density,” Phys. Rev. B 37, 785–789 (1988).
[Crossref]

Abbott, D.

S. P. Mickan, A. Menikh, H. Liu, C. A. Mannella, R. MacColl, D. Abbott, J. Munch, and X.-C. Zhang, “Label-free bioaffinity detection using terahertz technology,” Phys. Med. Biol. 47, 3789–3795 (2002).
[Crossref] [PubMed]

Becke, A. D.

A. D. Becke, “Density-functional thermochemistry. III. The role of exact exchange,” J. Chem. Phys. 98, 5648–5652 (1993).
[Crossref]

Birge, R.

A. Markelz, S. Whitmire, J. Hillebrecht, and R. Birge, “THz time domain spectroscopy of biomolecular conformational modes,” Phys. Med. Biol. 47, 3797–3805 (2002).
[Crossref] [PubMed]

Bolivar, P. H.

P. H. Bolivar, M. Brucherseifer, M. Nagel, H. Kurz, A. Bosserhoff, and R. Buttner, “Label-free probing of genes by time-domain terahertz sensing,” Phys. Med. Biol. 47, 3815–3821 (2002).
[Crossref]

M. Brucherseifer, M. Nagel, P. H. Bolivar, and H. Kurz, “Label-free probing of the binding state of DNA by time-domain terahertz sensing,” Appl. Phys. Lett. 77, 4049–4051 (2000).
[Crossref]

Bosserhoff, A.

P. H. Bolivar, M. Brucherseifer, M. Nagel, H. Kurz, A. Bosserhoff, and R. Buttner, “Label-free probing of genes by time-domain terahertz sensing,” Phys. Med. Biol. 47, 3815–3821 (2002).
[Crossref]

Brucherseifer, M.

P. H. Bolivar, M. Brucherseifer, M. Nagel, H. Kurz, A. Bosserhoff, and R. Buttner, “Label-free probing of genes by time-domain terahertz sensing,” Phys. Med. Biol. 47, 3815–3821 (2002).
[Crossref]

M. Brucherseifer, M. Nagel, P. H. Bolivar, and H. Kurz, “Label-free probing of the binding state of DNA by time-domain terahertz sensing,” Appl. Phys. Lett. 77, 4049–4051 (2000).
[Crossref]

Buttner, R.

P. H. Bolivar, M. Brucherseifer, M. Nagel, H. Kurz, A. Bosserhoff, and R. Buttner, “Label-free probing of genes by time-domain terahertz sensing,” Phys. Med. Biol. 47, 3815–3821 (2002).
[Crossref]

Fischer, B.

M. Walther, P. Plochocka, B. Fischer, H. Helm, and P. U. Jepsen, “Collective vibrational modes in biological molecules investigated by terahertz time-domain spectroscopy,” Biopolymers 67, 310–313 (2002).
[Crossref] [PubMed]

Fischer, B. M.

B. M. Fischer, M. Walther, and P. U. Jepsen, “Far-infrared vibrational modes of DNA components studied by terahertz time-domain spectroscopy,” Phys. Med. Biol. 47, 3807–3814 (2002).
[Crossref] [PubMed]

Frisch, M. J.

M. J. Frisch, et al., GAUSSIAN03, Gaussian Inc., Pittsburgh, Pa., 2003.

Helm, H.

M. Walther, P. Plochocka, B. Fischer, H. Helm, and P. U. Jepsen, “Collective vibrational modes in biological molecules investigated by terahertz time-domain spectroscopy,” Biopolymers 67, 310–313 (2002).
[Crossref] [PubMed]

Hillebrecht, J.

A. Markelz, S. Whitmire, J. Hillebrecht, and R. Birge, “THz time domain spectroscopy of biomolecular conformational modes,” Phys. Med. Biol. 47, 3797–3805 (2002).
[Crossref] [PubMed]

Inoue, H.

Jepsen, P. U.

B. M. Fischer, M. Walther, and P. U. Jepsen, “Far-infrared vibrational modes of DNA components studied by terahertz time-domain spectroscopy,” Phys. Med. Biol. 47, 3807–3814 (2002).
[Crossref] [PubMed]

M. Walther, P. Plochocka, B. Fischer, H. Helm, and P. U. Jepsen, “Collective vibrational modes in biological molecules investigated by terahertz time-domain spectroscopy,” Biopolymers 67, 310–313 (2002).
[Crossref] [PubMed]

Kawase, K.

Kurz, H.

P. H. Bolivar, M. Brucherseifer, M. Nagel, H. Kurz, A. Bosserhoff, and R. Buttner, “Label-free probing of genes by time-domain terahertz sensing,” Phys. Med. Biol. 47, 3815–3821 (2002).
[Crossref]

M. Brucherseifer, M. Nagel, P. H. Bolivar, and H. Kurz, “Label-free probing of the binding state of DNA by time-domain terahertz sensing,” Appl. Phys. Lett. 77, 4049–4051 (2000).
[Crossref]

Lee, C.

C. Lee, W. Yang, and R. G. Parr, “Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density,” Phys. Rev. B 37, 785–789 (1988).
[Crossref]

Liu, H.

S. P. Mickan, A. Menikh, H. Liu, C. A. Mannella, R. MacColl, D. Abbott, J. Munch, and X.-C. Zhang, “Label-free bioaffinity detection using terahertz technology,” Phys. Med. Biol. 47, 3789–3795 (2002).
[Crossref] [PubMed]

MacColl, R.

S. P. Mickan, A. Menikh, H. Liu, C. A. Mannella, R. MacColl, D. Abbott, J. Munch, and X.-C. Zhang, “Label-free bioaffinity detection using terahertz technology,” Phys. Med. Biol. 47, 3789–3795 (2002).
[Crossref] [PubMed]

Mannella, C. A.

S. P. Mickan, A. Menikh, H. Liu, C. A. Mannella, R. MacColl, D. Abbott, J. Munch, and X.-C. Zhang, “Label-free bioaffinity detection using terahertz technology,” Phys. Med. Biol. 47, 3789–3795 (2002).
[Crossref] [PubMed]

Markelz, A.

A. Markelz, S. Whitmire, J. Hillebrecht, and R. Birge, “THz time domain spectroscopy of biomolecular conformational modes,” Phys. Med. Biol. 47, 3797–3805 (2002).
[Crossref] [PubMed]

Menikh, A.

S. P. Mickan, A. Menikh, H. Liu, C. A. Mannella, R. MacColl, D. Abbott, J. Munch, and X.-C. Zhang, “Label-free bioaffinity detection using terahertz technology,” Phys. Med. Biol. 47, 3789–3795 (2002).
[Crossref] [PubMed]

Mickan, S. P.

S. P. Mickan, A. Menikh, H. Liu, C. A. Mannella, R. MacColl, D. Abbott, J. Munch, and X.-C. Zhang, “Label-free bioaffinity detection using terahertz technology,” Phys. Med. Biol. 47, 3789–3795 (2002).
[Crossref] [PubMed]

Munch, J.

S. P. Mickan, A. Menikh, H. Liu, C. A. Mannella, R. MacColl, D. Abbott, J. Munch, and X.-C. Zhang, “Label-free bioaffinity detection using terahertz technology,” Phys. Med. Biol. 47, 3789–3795 (2002).
[Crossref] [PubMed]

Nagel, M.

P. H. Bolivar, M. Brucherseifer, M. Nagel, H. Kurz, A. Bosserhoff, and R. Buttner, “Label-free probing of genes by time-domain terahertz sensing,” Phys. Med. Biol. 47, 3815–3821 (2002).
[Crossref]

M. Brucherseifer, M. Nagel, P. H. Bolivar, and H. Kurz, “Label-free probing of the binding state of DNA by time-domain terahertz sensing,” Appl. Phys. Lett. 77, 4049–4051 (2000).
[Crossref]

Ogawa, Y.

Parr, R. G.

C. Lee, W. Yang, and R. G. Parr, “Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density,” Phys. Rev. B 37, 785–789 (1988).
[Crossref]

Plochocka, P.

M. Walther, P. Plochocka, B. Fischer, H. Helm, and P. U. Jepsen, “Collective vibrational modes in biological molecules investigated by terahertz time-domain spectroscopy,” Biopolymers 67, 310–313 (2002).
[Crossref] [PubMed]

Walther, M.

M. Walther, P. Plochocka, B. Fischer, H. Helm, and P. U. Jepsen, “Collective vibrational modes in biological molecules investigated by terahertz time-domain spectroscopy,” Biopolymers 67, 310–313 (2002).
[Crossref] [PubMed]

B. M. Fischer, M. Walther, and P. U. Jepsen, “Far-infrared vibrational modes of DNA components studied by terahertz time-domain spectroscopy,” Phys. Med. Biol. 47, 3807–3814 (2002).
[Crossref] [PubMed]

Watanable, Y.

Whitmire, S.

A. Markelz, S. Whitmire, J. Hillebrecht, and R. Birge, “THz time domain spectroscopy of biomolecular conformational modes,” Phys. Med. Biol. 47, 3797–3805 (2002).
[Crossref] [PubMed]

Yang, W.

C. Lee, W. Yang, and R. G. Parr, “Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density,” Phys. Rev. B 37, 785–789 (1988).
[Crossref]

Zhang, X.-C.

S. P. Mickan, A. Menikh, H. Liu, C. A. Mannella, R. MacColl, D. Abbott, J. Munch, and X.-C. Zhang, “Label-free bioaffinity detection using terahertz technology,” Phys. Med. Biol. 47, 3789–3795 (2002).
[Crossref] [PubMed]

Appl. Phys. Lett. (1)

M. Brucherseifer, M. Nagel, P. H. Bolivar, and H. Kurz, “Label-free probing of the binding state of DNA by time-domain terahertz sensing,” Appl. Phys. Lett. 77, 4049–4051 (2000).
[Crossref]

Biopolymers (1)

M. Walther, P. Plochocka, B. Fischer, H. Helm, and P. U. Jepsen, “Collective vibrational modes in biological molecules investigated by terahertz time-domain spectroscopy,” Biopolymers 67, 310–313 (2002).
[Crossref] [PubMed]

J. Chem. Phys. (1)

A. D. Becke, “Density-functional thermochemistry. III. The role of exact exchange,” J. Chem. Phys. 98, 5648–5652 (1993).
[Crossref]

Opt. Express (1)

Opt. Photon. News (1)

K. Kawase, “Terahertz imaging for drug detection and large-scale integrated circuit inspection,” Opt. Photon. News 15 (10), 34–39 (2004).
[Crossref]

Phys. Med. Biol. (4)

A. Markelz, S. Whitmire, J. Hillebrecht, and R. Birge, “THz time domain spectroscopy of biomolecular conformational modes,” Phys. Med. Biol. 47, 3797–3805 (2002).
[Crossref] [PubMed]

B. M. Fischer, M. Walther, and P. U. Jepsen, “Far-infrared vibrational modes of DNA components studied by terahertz time-domain spectroscopy,” Phys. Med. Biol. 47, 3807–3814 (2002).
[Crossref] [PubMed]

S. P. Mickan, A. Menikh, H. Liu, C. A. Mannella, R. MacColl, D. Abbott, J. Munch, and X.-C. Zhang, “Label-free bioaffinity detection using terahertz technology,” Phys. Med. Biol. 47, 3789–3795 (2002).
[Crossref] [PubMed]

P. H. Bolivar, M. Brucherseifer, M. Nagel, H. Kurz, A. Bosserhoff, and R. Buttner, “Label-free probing of genes by time-domain terahertz sensing,” Phys. Med. Biol. 47, 3815–3821 (2002).
[Crossref]

Phys. Rev. B (1)

C. Lee, W. Yang, and R. G. Parr, “Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density,” Phys. Rev. B 37, 785–789 (1988).
[Crossref]

Other (1)

M. J. Frisch, et al., GAUSSIAN03, Gaussian Inc., Pittsburgh, Pa., 2003.

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Figures (5)

Fig. 1.
Fig. 1. Schematic setup of the THz-TDS.

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Fig. 2.
Fig. 2. THz time-domain spectra of MA.

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Fig. 3.
Fig. 3. THz frequency-domain spectra of MA.

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Fig. 4.
Fig. 4. Comparison of experiment results (a) and calculation results (b).

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Fig. 5.
Fig. 5. Predicted molecular structure of MA after geometry

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Tables (1)

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Table. 1. Assignments of observed vibrational frequencies (THz) for MA

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Equations (1)

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α = − log ⁡ ( I s I r ) ,

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