A potential function for intermolecular interaction in the acetonitrile dimer constructed from ab initio data

Journal of Physical Chemistry A

Volumn 101, Issue 44, 1997, Pages 8327-8334

  Cabaleiro Lago, Enrique M ^a   Ríos, Miguel A ^a  

^a UNIVERSITY OF SANTIAGO DE COMPOSTELA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ACETONITRILE; CHEMICAL BONDS; ELECTRON ENERGY LEVELS; ELECTRON TRANSITIONS; MOLECULAR ORIENTATION;

INTERMOLECULAR INTERACTION;

MOLECULAR DYNAMICS;

EID: 0031244920     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp971084+     Document Type: Article

References (39)

1. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Clarendon Press: Oxford, 1987.
2. Kratochwill, A.; Weidner, J. V.; Zimmerman, H. Ber. Bunsen-Ges. Phys. Chem. 1973, 77, 408.
3. Bertagnolli, H.; Chieux, P.; Zeidler, M. D. Mol. Phys. 1976, 32, 759.
4. Bertagnolli, H.; Chieux, P.; Zeidler, M. D. Mol. Phys. 1976, 32, 1731.
5. Bertagnolli, H.; Zeidler, M. D. Mol. Phys. 1978, 35, 177.
6. Radnai, T.; Itoh, S.; Otaki, H. Bull. Chem. Soc. Jpn. 1988, 61, 3845.
7. Edwards, H. J.; Madden, P. A.; McDonald, I. R. Mol. Phys. 1984, 51, 1141.
8. Jorgensen, W. L.; Briggs, J. M. Mol. Phys. 1988, 63, 547.
9. Böhm, H. J.; McDonald, I. R.; Madden, P. A. Mol. Phys. 1983, 49, 347.
10. Böhm, H. J.; Ahlrichs, R.; Scharf, P.; Schiffer, H. J. Chem. Phys. 1984, 81, 1389.
11. Popelier, P. A. L.; Stone, A. J.; Wales, D. J. Faraday Discuss. 1994, 97, 243.
12. Böhm, H. J.; Lynden-Bell, R. M.; Madden, P. A.; McDonald, I. R. Mol. Phys. 1984, 51, 761.
13. Ohba, T.; Ikawa, S. Mol. Phys. 1991, 73, 999.
14. Wright, D.; El-Shall, M. S. J. Chem. Phys. 1994, 100, 3791.
15. Stace, A. J.; Delmistro, G. J. Chem. Phys. 1995, 102, 5900.
16. Radnai, T.; Jedlovszky, P. J. Phys. Chem. 1994, 98, 5994.
17. Hobza, P.; Zahradník, R. Intermolecular Complexes; Elsevier: Amsterdam, 1988.
18. Hobza, P.; Zahradník, R. Chem. Rev. (Washington, D.C.) 1988, 88, 871.
19. van Lenthe, J. H.; van Duijneveldt-van de Ridjt, J. G. C. M.; van Duijneveldt, F. B. Adv. Chem. Phys. 1887, LXIX, 521.
20. Liu, B.; McLean, A. D. J. Chem. Phys. 1973, 59, 4557.
21. van Duijneveldt, F. B.; van Duijneveldt-van de Ridjt, J. G. C. M.; van Lenthe, J. H. Chem. Rev. (Washington, D.C.) 1994, 94, 1873.
22. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
23. Gaussian 94, Revision C.3: Frisch M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, N. 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, V; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, V.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian, Inc., Pittsburgh, PA, 1995.
24. Costain, C. C. J. Chem. Phys. 1958, 29, 864.
25. Steiner, P. A.; Gordy, W. J. Mol. Spectrosc. 1966, 21, 291.
26. Gray, C. G.; Gubbins, K. E. Theory of Molecular Fluids; Oxford University Press: Oxford, 1984; Vol. 1.
27. Lambert, J. O.; Roberts, G. A. H.; Rowlinson, J. S.; Wilkinson, U. J. Proc. R. Soc. London, A 1949, 196, 113.
28. Pace, E. C.; Moe, J. L. J. Chem. Phys. 1968, 49, 5317.
29. Jorgensen, W. L.; Courringer, M. E. J. Am. Chem. Soc. 1978, 100, 4942.
30. Mulliken, R. J. Chem. Phys. 1955, 23, 1833
31. Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 5, 129.
32. Besler, B. H.; Merz, K. M.; Kollman, P. A. J. Comput. Chem. 1990, 11, 431.
33. Marquardt, D. SIAM J. Applied Math. 1963, 11, 431.
34. Swaminathan, S.; Harrison, S. W.; Beveridge, D. J. Am. Chem. Soc. 1978, 100, 5705.
35. Linse, P.; Wallqvist, A. MOLSIM 1.2, Lund University, Sweden, 1991.
36. Stone, A. J.; Popelier, P. A. L.; Wales, D. J. Orient: a program for studying interactions between molecules. Version 3.1.1, University of Cambridge, 1995.
37. Dessent, C. E. H.; Kim, J.; Johnson, M. A. J. Phys. Chem. 1996, 100, 12.
38. Knözinger, E.; Leutloff, D. J. Chem. Phys. 1981, 74, 4812.
39. Al-Mubarak, A. S.; Del Mistro, G.; Lethbridge, P. G.; Abdul-Sattar, N. Y.; Stace, A. J. Faraday Discuss. Chem. Soc. 1988, 86, 206.