Development of computational methodologies for the prediction and analysis of solid-state terahertz spectra

International Journal of High Speed Electronics and Systems

Volumn 17, Issue 2, 2007, Pages 193-212

  Allis, Damian G ^a   Korter, Timothy M ^a  

^a SYRACUSE UNIVERSITY   (United States)

Author keywords

HMX; PETN; Solid state density functional theory; Terahertz spectroscopy

Indexed keywords

AMINES; COMPUTATIONAL METHODS; DENSITY FUNCTIONAL THEORY; SPECTROSCOPIC ANALYSIS; SPECTRUM ANALYSIS;

ATOMIC MOTIONS; MOLECULAR SOLIDS; TERAHERTZ SPECTROSCOPY;

SOLID STATE PHYSICS;

EID: 34948905757     PISSN: 01291564     EISSN: None     Source Type: Journal    
DOI: 10.1142/S0129156407004436     Document Type: Article

References (29)

1. Kemp, M. C.; Taday, P. F.; Cole, B. E.; Cluff, J. A.; Fitzgerald, A. J.; Tribe, W. R., Security applications of terahertz technology. Proceedings of SPIE-The International Society for Optical Engineering 2003, 5070, 44.
2. Taday, P. F., Applications of terahertz spectroscopy to pharmaceutical sciences. Philosophical Transactions of the Royal Society of London, Series A: Mathematical, Physical and Engineering Sciences 2004, 362, (1815), 351-364.
3. Allis, D. G.; Prokhorova, D. A.; Korter, T. M., Solid-State Modeling of the Terahertz Spectrum of the High Explosive HMX. Journal of Physical Chemistry A 2006, 110, (5), 1951-1959.
4. Allis, D. G.; Prokhorova, D. A.; Fedor, A. M.; Korter, T. M., First principles analysis of the terahertz spectrum of PETN. Proceedings of SPIE-The International Society for Optical Engineering 2006, 6212, (Terahertz for Military and Security Applications IV), 62120F/1-62120F/11.
5. Allis, D. G.; Korter, T. M., Theoretical Analysis of the Terahertz Spectrum of the High Explosive PETN. Chem. Phys. Chem. 2006, submitted.
6. Vosko, S. H.; Wilk, L.; Nusair, M., Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis. Canadian Journal of Physics 1980, 58, (8), 1200-11.
7. Becke, A. D., Density-functional exchange-energy approximation with correct asymptotic behavior. Physical Review A: Atomic, Molecular, and Optical Physics 1988, 38, (6), 3098-100.
8. Perdew, J. P.; Wang, Y., Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation. Physical Review B: Condensed Matter and Materials Physics 1986, 33, 8800.
9. Humphrey, W.; Dalke, A.; Schulten, K., VMD: visual molecular dynamics. Journal of molecular graphics 1996, 14, (1), 33-8, 27-8.
10. Franzen, S., Use of Periodic Boundary Conditions To Calculate Accurate Beta-Sheet Frequencies Using Density Functional Theory. Journal of Physical Chemistry A 2003, 107, (46), 9898-9902.
11. Siegrist, K.; Bucher, C. R.; Mandelbaum, I.; Walker, A. R. H.; Balu, R.; Gregurick, S. K.; Plusquellic, D. F., High-Resolution Terahertz Spectroscopy of Crystalline Trialanine: Extreme Sensitivity to b-Sheet Structure and Cocrystallized Water. Journal of the American Chemical Society 2006, 128, (17), 5764-5775.
12. Perdew, J. P.; Wang, Y., Accurate and simple analytic representation of the electron-gas correlation energy. Physical Review B: Condensed Matter and Materials Physics 1992, 45, 13244.
13. Lo, T.; Gregory, I. S.; Baker, C.; Taday, P. F.; Tribe, W. R.; Kemp, M. C., The very far-infrared spectra of energetic materials and possible confusion materials using terahertz pulsed spectroscopy. Vibrational Spectroscopy in press.
14. Delley, B., An all-electron numerical method for solving the local density functional for polyatomic molecules. Journal of Chemical Physics 1990, 92, (1), 508-17.
15. Delley, B., From molecules to solids with the DMol3 approach. Journal of Chemical Physics 2000, 113, (18), 7756-7764.
16. Lee, C.; Yang, W.; Parr, R. G., Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Physical Review B: Condensed Matter and Materials Physics 1988, 37, (2), 785-9.
17. Tsuneda, T.; Suzumura, T.; Hirao, K., A new one-parameter progressive Colle-Salvetti-type correlation functional. Journal of Chemical Physics 1999, 110, (22), 10664-10678.
18. Boese, A. D.; Handy, N. C., A new parametrization of exchange-correlation generalized gradient approximation functionals. Journal of Chemical Physics 2001, 114, (13), 5497-5503.
19. Perdew, J. P.; Wang, Y., Physical Review B: Condensed Matter and Materials Physics 1986, 33, 8800.
20. Perdew, J. P.; Burke, K.; Ernzerhof, M., Generalized gradient approximation made simple. Physical Review Letters 1996, 77, (18), 3865-3868.
21. Perdew, J. P.; Burke, K.; Ernzerhof, M., Generalized gradient approximation made simple. [Erratum to document cited in CA126:51093]. Physical Review Letters 1997, 78, (7), 1396.
22. Hammer, B.; Hansen, L. B.; Norskov, J. K., Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals. Physical Review B: Condensed Matter and Materials Physics 1999, 59, (11), 7413-7421.
23. Booth, A. D.; Llewellyn, F. J., The crystal structure of pentaerythritol tetranitrate. Journal of the Chemical Society, Abstracts 1947, 837-46.
24. Cady, H. H.; Larson, A. C., Pentaerythritol tetranitrate II. Its crystal structure and transformation to PETN I. Algorithm for refinement of crystal structures with poor data. Acta Crystallographica, Section B: Structural Crystallography and Crystal Chemistry 1975, B31, (7), 1864-9.
25. Trotter, J., Bond lengths and angles in pentaerythritol tetranitrate. Acts Cryst. 1963, 16, (Pt. 7), 698-9.
26. Choi, C. S.; Boutin, H. P., Study of the crystal structure of b-cyclotetramethyleneteetranitramine by neutron diffraction. Acta Crystallographica, Section B: Structural Crystallography and Crystal Chemistry 1970, 26, (Pt. 9), 1235-40.
27. Mulliken, R. S., Electronic population analysis on LCAO-MO [linear combination of atomic orbital-molecular orbital] molecular wave functions. I. Journal of Chemical Physics 1955, 23, 1833-40.
28. Hirshfeld, F. L., Bonded-atom fragments for describing molecular charge densities. Theoretica Chimica Acta 1977, 44, (2), 129-38.
29. Fonseca Guerra, C.; Handgraaf, J.-W.; Baerends Evert, J.; Bickelhaupt, F. M., Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis. Journal of Computational Chemistry 2004, 25, (2), 189-210.