Parameterization of a potential function for the Ca2+-Ne and Ca2+-N2 interactions using high-level ab initio data

Molecular Physics

Volumn 98, Issue 19, 2000, Pages 1565-1573

  Grey, T J ^a   Gale, J D ^a   Nicholson, D ^a  

^a IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ISOTHERMS; ANISOTROPY; AUGER ELECTRON SPECTROSCOPY; CALCULATIONS; COMPUTER SIMULATION; DIFFUSION; MOLECULAR DYNAMICS; MONTE CARLO METHODS; POTENTIAL ENERGY; ZEOLITES;

INTERACTION ENERGY; POTENTIAL FUNCTION;

MOLECULAR PHYSICS;

EID: 0034634011     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/002689700419798     Document Type: Article

References (33)

1. Barrer, R. M., 1978, Zeolites and Clay Minerals As Sorbents and Molecular Sieves (London: Academic Press).
2. Tuckerman, M. E., Ungar, P. J., von Rosenvinge, T., and Klein, M. L., 1996 J. Phys. Chem., 100, 12 878.
3. Grey, T., Gale, J., Nicholson, D., and Peterson, B., 1999, Mesoporous microporous Materials, 31, 45.
4. Lachet, V., 1998, PhD Thesis, Universite de Paris-Sud, UFR Scientifique D'Orsay.
5. Pellenq, R. J.-M., and Nicholson, D., 1994, J. phys. Chem., 98, 13 339.
6. Nicholson, D., Boutin, A., and Pellenq, R.J.-M., 1996, Molec. Simul., 17, 217.
7. Pellenq, R.J.-M., Tavitian, B., Espinat, D., and Fuchs, A.H. 1996, Langmuir, 12, 4768.
8. Lachet, V., Boutin, A., Tavitian, B., and Fuchs, A. H., 1998, J. phys. Chem. B, 102, 9224.
9. Lachet, V., Boutin, A., Pellenq, R.J.-M., Nicholson, D., and Fuchs, A. H., 1996, J. phys. Chem., 100, 9006.
10. Watanabe, K., Austin, N., and Stapleton, M. R., 1996, Molecular Simulation and Industrial Applications: Methods, Examples and Prospects, edited by K. E. Gubbins and N. Quirke (Amsterdam: Gordon and Breach), p. 433.
11. O'Connor, D., Barnes, P., Bates, D. R., and Lander, D. F., 1998, Chem. Commun., 2527.
12. Channon, Y. M., Catlow, C. R. A., Gorman, A. M., and Jackson, R. A., 1998, J. phys. Chem. B, 102, 4045.
13. Cohen De Lara, E., Kahn, R., and Goulay, A. M., 1989, J. chem. Phys., 90, 7482.
14. Tang, K. T., and Toennies, J. P., 1984, J. chem. Phys., 80, 3726.
15. Böhm, H.J., and Ahlrichs, R., 1982, J. chem. Phys., 77, 2028.
16. Hwang, M. J., Stockfisch, T. P., and Hagler, A. T., 1994, J. Am. chem. Soc., 116, 2515
17. 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., Allaham, 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., and Pople, J. A., 1995, Gaussian94, Revision D.3 (Pittsburgh, PA: Gaussian, Inc).
18. Woon, D. E., and Dunning Jr., T. H., 1992, J. chem. Phys., 96, 6796.
19. Schäfer, A., Huber, C., and Ahlrichs, R., 1994, J. chem. Phys., 100, 5829.
20. Boys, S. F., and Bernardi, F., 1970, Molec. Phys., 19, 553.
21. Dykstra, C. E., 1985, J. chem. Phys., 82, 4120.
22. Alms, G. R., Burnham, A. K., and Flygare, W. H., 1975, J. chem. Phys., 63, 3321.
23. Kirschner, K. N., Ma, B., Bowen, J. P., and Duncan, M. A., 1998, Chem. phys. Lett., 295, 204.
24. Kleinekathofer, U., Tang, K. T., Toennies, J. P., and Yiu, C. L., 1997, J. chem. Phys., 107, 9502.
25. Stone, A. J., 1996, The Theory of Intermolecular Forces (Oxford: Clarendon Press).
26. Knowles, P. J., and Meath, W. J., 1986, Molec. Phys., 59, 965.
27. Pellenq, R.J.-M., 1993, PhD Thesis, Imperial College of Science, Technology and Medicine, UK.
28. Douguet, D., Pellenq, R.J.-M., Boutin, A., Fuchs, A. H., and Nicholson, D., 1996, Molec. Simul. 17, 225.
29. Burns, R. M., and van der Avoird, A., 1980, J. chem. Phys., 72, 6107.
30. Halkier, A., Coriani, S., and Jorgensen, P., 1998, Chem. Phys. Lett., 294, 292.
31. Poll, J. D., and Hunt, J. L., 1981, Canad. J. Phys., 59, 1448.
32. Amos, R. D. 1985, Chem. Phys. Lett., 113, 19.
33. Pellenq, R. J.-M., and Nicholson, D., 1998, Molec. Phys., 95, 549.