Importance of Polarization in Simulations of Condensed Phase Energetic Materials

Journal of Physical Chemistry B

Volumn 103, Issue 44, 1999, Pages 9392-9393

  Johnson, Michael A ^a   Truong, Thanh N ^a  

^a UNIVERSITY OF UTAH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000769717     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp992514u     Document Type: Article

References (14)

1. Smith, G. D.; Bharadwaj, R. K.; Bedrov, D.; Ayyagari, C. J. Phys. Chem. B 1999, 103, 705.
2. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Wong, M. W.; Foresman, J. B.; Robb, M. A.; Head-Gordon, M.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. Gaussian 92/DFT, Revision G.3; Gaussian, Inc.: Pittsburgh, PA; 1993.
3. Stefanovich, E. V.; Truong, T. N. J. Phys. Chem. B 1998, 102, 3018.
4. Filhol, A.; Bravic, G.; Rey-Lafon, M.; Thomas, M. Acta Crystallogr. 1980, B36, 575.
5. Breneman, C. M., Wiberg, K. B. J. Comput. Chem. 1990, 11, 361.
6. Johnson, M. A.; Truong, T. N. J. Phys. Chem. A, in press.
7. Dunning, T. H. J., Jr. Chem. Phys. 1989, 90, 1007.
8. Harris, N. J.; Lammertsma, K. J. Phys. Chem. A 1997, 101, 1370.
9. Chapman, D. A.; Roszak, S.; Keegstra, P. B.; Hariharan, P. C.; Kaufman, J. J.; Buenker, R. S. Int. J. Quantum Chem. 1991, 39, 541.
10. George, M. V.; Wright, G. F. J. Am. Chem. Soc. 1958, 80, 1200.
11. Roszak, S. J. Mol. Struct. (THEOCHEM) 1994, 304, 269.
12. Politzer, P.; Sukumar, N.; Jayasuriya, K.; Ranganathan, S. J. Am. Chem. Soc. 1988, 170, 3425.
13. Duke, B. J. J. Mol. Struct. 1978, 50, 109.
14. Habibollahzadeh, D.; Murray, J. S.; Redfern, P. C.; Politzer, P. J. Phys. Chem. 1991, 95, 7702.