Ab initio calculation of intermolecular dispersion energy and induction energy of nitramide dimer

Chinese Journal of Chemistry

Volumn 22, Issue 11, 2004, Pages 1377-1381

  Hua Jie, Song ^a,b   He Ming, Xiao ^a   Hai Shan, Dong ^b   Yi Gang, Huang ^b   Xin Ping, Long ^b   Yei Peng, Tang ^b  

^a NANJING UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b RESEARCH CENTER OF LASER FUSION   (China)

Author keywords

Dispersion energy; Induction energy; Nitramide dimer; Symmetry adapted perturbation theory

Indexed keywords

AMIDE; DIMER; NITRAMIDE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; DISPERSION; ELECTRON TRANSPORT; ENERGY; ENERGY TRANSFER; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS; THEORY;

EID: 10844265331     PISSN: 1001604X     EISSN: None     Source Type: Journal    
DOI: 10.1002/cjoc.20040221132     Document Type: Article

References (22)

1. Ju, X.-H.; Xiao, H.-M. Chin. J. Chem. 2002, 20, 227.
2. Ju, X.-H.; Xiao, H.-M.; Xia, Q.-Y. Chin. J. Chem. 2003, 21, 1140.
3. Ji, G.-F.; Xaio, H.-M.; Dong, H.-S. Acta Chim. Sinica 2002, 60, 1209 (in Chinese).
4. Xiao, H.-M.; Ju, X.-H. Intermolecular Interactions in Energetic Systems, Science Press, Beijing, 2003 (in Chinese).
5. Jeziorski, B.; Moszynski, R.; Szalweicz, K. Chem. Rev. 1994, 94, 1887.
6. Stone, A. J. The Theory of Intermolecular Forces, Clarendon Press, Oxford, 2000, p. 52.
7. Rybak, S.; Szalewicz, K. J. Chem. Phys. 1991, 95, 6576.
8. Szalewicz, K.; Jeziorski, B. In Molecular Interactions-From van der Waals to Strongly Bound Complexes, Ed.: Scheiner, S., Wiley, 1997, pp. 3-43.
9. Tuan, O. F.; Epstein, S. T.; Hirschfelder, J. O. J. Chem. Phys. 1966, 44, 431.
10. McWeeny, R. Croat. Chem. Acta 1984, 57, 865.
11. Oddershede, J.; Jorgensen, P. J. Chem. Phys. 1977, 66, 1541.
12. Sadlej, A. J. Mol. Phys. 1980, 39, 1249.
13. (a) Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
14. (b) van Duijneveldt, F. B.; van Duijneveldt-van, R. J. G. C. M.; van Lenthe, J. H. Chem. Rev. 1994, 94, 1873.
15. 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.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A., Gaussian 94, Gaussian Inc., Pittsburgh PA, 1995.
16. Williams, H. L.; Mas, E. M.; Szalewicz, K. J. Chem. Phys. 1995, 103, 7374.
17. ATMOL Program Package, SERC Daresbury Laboratory, Daresbury, Great Britain.
18. Jeziorski, B.; Moszynski, R.; Ratkiewicz, A.; Rybak, S.; Szalewicz, K.; Williams, H. L. In Methods and Techniques in Computational Chemistry: METECC-94, Vol. B, Ed.: Clementi, E. STEF, Cagliari, 1993, p. 79.
19. (a) Misquitta, A. J.; Jeziorski, B.; Szalewicz, K. Phys. Rev. Lett. 2003, 91, 033210.
20. (b) Colwell, S. M.; Handy, N. C.; Lee, A. M. Phys. Rev. A 1996, 53, 1316.
21. (c) Ioannou, A. G.; Colwell, S. M.; Amos, R. D. Chem. Phys. Lett. 1997, 278, 278.
22. (d) Jorgensen, P. Annu. Rev. Phys. Chem., 1975, 26, 359.