A computational analysis of the interaction of lattice and intramolecular vibrational modes in crystalline α -RDX

Journal of Chemical Physics

Volumn 129, Issue 13, 2008, Pages

  Boyd, Sylke G ^a   Boyd, Kevin J ^a  

^a UNIVERSITY OF MINNESOTA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL METHODS; COMPUTER SYSTEMS; CRYSTALLINE MATERIALS; DOORS; MOLECULAR SPECTROSCOPY; ROTATION; SPACECRAFT PROPULSION;

CENTER-OF-MASS; COMPUTATIONAL ANALYSES; COMPUTER MODELLING; DEGREES OF FREEDOM; DIHEDRAL ANGLES; FORCE FIELD; INTERNAL DEGREES OF FREEDOM; INTRAMOLECULAR VIBRATIONAL MODES; LATTICE ENERGIES; LATTICE MODES; LATTICE MOTION; NITRO GROUPS; NORMAL MODES; OUT-OF PLANE; SUPER CELLS;

MECHANICS;

EID: 53449092320     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2987368     Document Type: Article

References (25)

1. F. P. Bowden and A. D. Yoffe, Fast Reactions in Solids (Butterworths, London, 1958).
2. J. Sharma, J. C. Hoffsommer, D. J. Glover, C. S. Coffey, F. Santiago, A. Stolovy, and S. Yasuda, in Shock Waves in Condensed Matter, edited by, J. R. Asay, R. A. Graham, and, G. K. Straub, (Elsevier, Amsterdam, 1984), p. 543.
3. P. Maffre and M. Peyrard, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.9551 45, 9551 (1992).
4. D. D. Dlott and M. D. Fayer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.457838 92, 3798 (1990); A. Tokmakoff, M. D. Fayer, and D. D. Dlott, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100111a031 97, 1901 (1993).
5. Z. A. Dreger and Y. M. Gupta, J. Phys. Chem. B JPCBFK 1089-5647 111, 3893 (2007).
6. J. J. Haycraft, L. L. Stevens, and C. J. Eckhardt, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.2234799 100, 053508 (2006).
7. S. M. Caulder, M. L. Buess, A. N. Garroway, and P. J. Miller, AIP Conf. Proc. APCPCS 0094-243X 10.1063/1.1780389 706, 929 (2004).
8. S. Ye, K. Tonokura, and M. Koshi, Combust. Flame CBFMAO 0010-2180 10.1016/S0010-2180(02)00461-3 132, 240 (2003).
9. J. A. Ciezak, T. A. Jenkins, Z. Liu, and R. J. Hemley, J. Phys. Chem. A JPCAFH 1089-5639 59, 111 (2007).
10. N. Goto, H. Fujihisa, H. Yamawaki, K. Wakabayashi, Y. Nakayama, M. Yoshida, and M. Koshi, J. Phys. Chem. B JPCBFK 1089-5647 110, 23655 (2006).
11. R. J. Karpowicz and T. B. Brill, J. Phys. Chem. JPCHAX 0022-3654 87, 2109 (1983).
12. M. Rey-Lafon, C. Trinquecoste, R. Cavagnat, and M.-T. Forel, J. Chim. Phys. Phys.-Chim. Biol. JCPBAN 0021-7689 68, 1533 (1971).
13. M. R. Leahy-Hoppa, M. J. Fitch, X. Zheng, L. M. Hayden, and R. Osiander, Chem. Phys. Lett. CHPLBC 0009-2614 227, 434 (2007).
14. M. M. Kuklja, S. N. Rashkeev, and F. J. Zerilli, AIP Conf. Proc. APCPCS 0094-243X 10.1063/1.1780254 706, 363 (2004).
15. M. M. Kuklja, Appl. Phys. A: Mater. Sci. Process. APAMFC 0947-8396 10.1007/s00339-002-1821-x 76, 359 (2003).
16. M. M. Kuklja, AIP Conf. Proc. APCPCS 0094-243X 10.1063/1.1483576 620, 454 (2002).
17. P. M. Agrawal, B. M. Rice, L. Zheng, and D. L. Thompson, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp065241t 110, 26185 (2006).
18. D. C. Sorescu, B. M. Rice, and D. L. Thompson, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp983847e 103, 989 (1999).
19. D. C. Sorescu, B. M. Rice, and D. L. Thompson, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp9624865 101, 798 (1997).
20. B. M. Rice and C. F. Chabalowski, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp972062q 101, 8720 (1997).
21. C. C. Chambers and D. L. Thompson, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100043a029 99, 15881 (1995).
22. E. P. Wallis and D. L. Thompson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.466177 99, 2661 (1993).
23. S. Boyd, M. Gravelle, and P. Politzer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2176621 124, 104508 (2006).
24. C. S. Choi and E. Prince, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. ACBCAR 0567-7408 10.1107/S0567740872007046 28, 2857 (1972).
25. I. F. Shishkov, L. V. Vilkov, M. Kolonists, and B. Rozsondai, Struct. Chem. STCHES 1040-0400 57, 2 (1991).