First-principles study of pentaerythritol tetranitrate single crystals under high pressure: Vibrational properties

Chemical Physics Letters

Volumn 428, Issue 4-6, 2006, Pages 394-399

  Perger, W F ^a   Zhao, Jijun ^a   Winey, J M ^a   Gupta, Y M ^a  

^a WASHINGTON STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DIFFERENTIATION (CALCULUS); HIGH PRESSURE EFFECTS; HYDROSTATIC PRESSING; LATTICE VIBRATIONS; MOLECULAR STRUCTURE; THERMAL EFFECTS;

OPTIMIZED GEOMETRIES; PENTAERYTHRITOL TETRANITRATE (PETN); PRESSURE VOLUME RELATION; VIBRATIONAL PROPERTIES;

SINGLE CRYSTALS;

EID: 33748038441     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2006.07.046     Document Type: Article

References (24)

1. Sushchinskii M.M. Raman Spectra of Molecules and Crystals (1972), Israel Program for Scientific Translations, New York
2. Gruzdkov Y.A., Dreger Z.A., and Gupta Y.M. J. Phys. Chem. A 108 (2004) 6216
3. Baer B.J., Oxley J., and Nicol M. High Press. Res. 2 (1990) 99
4. Yoo C.S., and Cynn H. J. Chem. Phys. 111 (1999) 10229
5. Gruzdkov Y.A., and Gupta Y.M. J. Phys. Chem. A 105 (2001) 6197
6. Rice B.M., and Chabalowski C.F. J. Phys. Chem. A 101 (1997) 8720
7. Liu H., Zhao J., Wei D., and Gong Z. J. Chem. Phys. 124 (2006) 124501
8. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Phys. Rev. B 46 (1992) 6671
9. Becke A.D. J. Chem. Phys. 98 (1993) 5648
10. Pisani C. In: Pisani C. (Ed). Ab Initio Approaches to the Quantum-Mechanical Treatment of Periodic Systems. Lecture Notes in Chemistry (1996), Springer-Verlag, Berlin 47
11. V.R. Saunders, et al., Crystal03 User's Manual, University of Torino, Torino, Italy, 2003.
12. Segall M.D., Lindan P.J.D., Probert M.J., Pickard C.J., Hasnip P.J., Clark S.J., and Payne M.C. J. Phys. Condens. Matter 14 (2002) 2717
13. Hamann D.R., Schluter M., and Chiang C. Phys. Rev. Lett. 43 (1979) 1494
14. Nielsen O.H., and Martin R.M. Phys. Rev. B 32 (1985) 3792
15. Cady H.H. J. Chem. Eng. Data 17 (1974) 369
16. Gan C.K., Sewell T.D., and Challacombe M. Phy. Rev. B B69 (2004) 35116
17. Schaftenaar G., and Noordik J.H. J. Comput. Aid. Mol. Des. 14 (2000) 123
18. Cady H.H., and Larson A.C. Acta Crystallogr. Sect. B B31 (1975) 1864
19. J.W. Conant, H.H. Cady, R.R. Ryan, J.L. Yarnell, J.M. Newsam, Los Alamos Scientific Laboratory Report #LA-7756-MS, Los Alamos National Laboratory, 1979.
20. Byrd E.F.C., Scuseria G.E., and Chabalowski C.F. J. Phys. Chem. B 108 (2004) 13100
21. Z.A. Dreger, Y.M. Gupta, unpublished.
22. Olinger B., Halleck P.M., and Cady H.H. J. Chem. Phys. 62 (1975) 4480
23. Olinger B., and Cady H.H. In: Edwards D.J. (Ed). Sixth Symposium (International) on Detonation (1976), Office of Naval Research, Washington, DC p. 700
24. Brand H.V. J. Phys. Chem. B 109 (2005) 13668