Ab initio study on the intermolecular interaction and thermodynamic properties of methyl nitrate dimer

Chinese Journal of Chemistry

Volumn 19, Issue 10, 2001, Pages 931-937

  Tan, Jin Zhi ^a   Xiao, He Ming ^a   Gong, Xue Dong ^a   Li, Jin Shan ^a,b  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b RESEARCH CENTER OF LASER FUSION   (China)

Author keywords

ab initio; Intermolecular interaction; Methyl nitrate dimer; Thermodynamic properties

Indexed keywords

EID: 0042443093     PISSN: 1001604X     EISSN: None     Source Type: Journal    
DOI: 10.1002/cjoc.20010191004     Document Type: Article

References (28)

1. Kaplan, I. G. Theory of Molecular Interactions Elsevier, Amsterdam, 1986.
2. Cox, A. J.; Ford, T. A.; Glasser, L. J. Mol. Struct. (Theochem.) 1994, 118, 101.
3. Schror, K.; Worditsch, I.; Verper, A.; Meyer, J.; Tannhauser, R.; Weber, A. Ed. Med. Wiss. 1996, 6, 33.
4. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
5. Mayer, I.; Vibok, A.; Valion, P. Chem. Phys. Lett. 1994, 224, 166.
6. Paizs, B.; Suhai, S. J. Comput. Chem. 1997, 18, 694.
7. Paizs, B.; Suhai, S. J. Comput. Chem. 1998, 19, 575.
8. Balley, A.; Bellerby, J. M.; Kinloch, S. A. Philos. Trans. R. London, Ser. A 1992, 339, 321.
9. Sun, Y. B.; Hui, J. M.; Cao, X. M. Military Mixed Explosives, Defense Industrial Press, Beijing, 1995.
10. Xiao, H. M.; Li, J. S.; Dong, H. S. Acta Chim. Sin. 2000, 58, 297 (in Chinese).
11. Li, J. S.; Xiao, H. M.; Dong, H. S. Inter. J. Quantum Chem. 2000, 78, 94.
12. Li, J. S.; Xiao, H. M. Acta. Phys. Chim. Sin. 2000, 16, 36(in Chinese).
13. Li, J. S.; Xiao, H. M.; Dong, H. S. Propellants, Ex-plosives, Pyrotechnics, 2000, 25, 26.
14. Li, J. S.; Xiao, H. M.; Dong, H. S. Chinese J. Chem. 2000, 18, 815.
15. Li, J. S.; Xiao, H. M.; Dong, H. S. Acta Chim. Sin. 2001, 59, 653.
16. Xiao, H. M.; Li, J. S.; Dong, H. S. J. Phys. Org. Chem. in press.
17. Gong, X. D.; Wang, J.; Xiao, H. M. Chem. J. Chinese Univ. 1994, 15, 1817.
18. Gong, X. D.; Xiao, H. M.; van de Graaf, B. J. Mol. Struct. (Theochem.) 1997, 393, 207.
19. Gong, X. D.; Xiao, H. M. J. Mol. Struct. (Theochem.) 1998, 453, 141.
20. Gong, X. D.; Xiao, H. M. Acta Chim. Sin. 1999, 57, 696 (in Chinese).
21. Baker, J. J. Comput. Chem. 1987, 8, 563.
22. Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 735.
23. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
24. Hobza, P.; Selzle, H. L.; Schlag, E. W. Chem. Rev. 1944, 94, 1767.
25. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
26. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 98, Revision, A 7, Gaussian Inc., Pittsburgh PA, 1998.
27. Xiao, H. M. Molecular Orbital Theory for Nitro-compounds, Defense Industrial Press, Beijing, 1993.
28. Pople, J. A.; Schlegel, H. B.; Krishnan, R.; Defrees, D. J.; Binkley, J. S.; Frisch, M. J.; Whiteside, R. A.; Hout, R. F.; Hehre, W. J. Int. J. Quantum Chem., Quantum Chem. Symp. 1981, 15, 269.