Multi-dimensional potential energy surface determination by modified Shepard interpolation for a molecule-surface reaction: H2 + Pt(1 1 1)

Chemical Physics Letters

Volumn 376, Issue 5-6, 2003, Pages 566-575

  Crespos, C ^a   Collins, M A ^b   Pijper, E ^a   Kroes, G J ^a  

^a LEIDEN UNIVERSITY   (Netherlands)

^b AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; CALCULATION; CHEMICAL REACTION; DISSOCIATION; ENERGY; GAS; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; PROBABILITY; QUANTUM CHEMISTRY; SURFACE PROPERTY;

EID: 0141450457     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(03)01033-9     Document Type: Article

References (35)

1. Holloway S., Kay M., Darling G.R. Faraday Discuss. 105:1996;209.
2. Gross A. J. Chem. Phys. 110:1999;8696.
3. Darling G.R., Wang Z.S., Holloway S. Phys. Chem. Chem. Phys. 2:2000;911.
4. Pijper E., Kroes G.J., Olsen R.A., Baerends E.J. J. Chem. Phys. 117:2002;5885.
5. Gross A., Wilke S., Scheffler M. Phys. Rev. Lett. 75:1995;2718.
6. Kroes G.J., Baerends E.J., Mowrey R.C. Phys. Rev. Lett. 78:1997;3583.
7. Dai J., Light J.C. J. Chem. Phys. 107:1997;1676.
8. Hohenberg P., Kohn W. Phys. Rev. 136:1964;B864.
9. Kohn W., Sham L.J. Phys. Rev. 140:1965;A1133.
10. Becke A.D. Phys. Rev. A. 38:1988;3098.
11. Perdew J.P. Phys. Rev. B. 33:1986;8822.
12. McCreery J., Wolken G. Jr. J. Chem. Phys. 63:1975;2340.
13. Forni A., Wiesenekker G., Baerends E.J., Tantardini G.F. J. Phys. Condens. Matter. 7:1995;7195.
14. Dai J., Zhang J.Z.H. J. Chem. Phys. 102:1995;6280.
15. Gross A., Scheffler M. Phys. Rev. B. 57:1998;2493.
16. Wiesenekker G., Kroes G.J., Baerends E.J., Mowrey R.C. J. Chem. Phys. 103:1995;5168.
17. Busnengo H.F., Salin A., Dong W. J. Chem. Phys. 112:2000;7641.
18. Ischtwan J., Collins M.A. J. Chem. Phys. 100:1994;8080.
19. Jordan M.J.T., Thompson K.C., Collins M.A. J. Chem. Phys. 103:1995;9669.
20. Jordan M.J.T., Collins M.A. J. Chem. Phys. 104:1996;4600.
21. Thompson K.C., Collins M.A. J. Chem. Soc. Faraday Trans. 93:1997;871.
22. Bettens R.P.A., Collins M.A. J. Chem. Phys. 111:1999;816.
23. Olsen R.A., Busnengo H.F., Salin A., Somers M.F., Kroes G.J., Baerends E.J. J. Chem. Phys. 116:2002;3841.
24. C. Crespos, M.A. Collins, E. Pijper, G.J. Kroes, J. Chem. Phys., in preparation.
25. Farwig R. Math. Comput. 46:1986;577.
26. Farwig R. Mason J.C., Cox M.G. Algorithms for Approximation. 1987;194 Clarendon Press, Oxford.
27. Collins M.A. Theor. Chem. Acc. 108:2002;313.
28. Collins M.A., Zhang D.H. J. Chem. Phys. 111:1999;9924.
29. Bettens R.P.A., Collins M.A., Jordan M.J.T., Zhang D.H. J. Chem. Phys. 112:2000;10162.
30. Chalk A.J., Petrie S., Radom L., Collins M.A. J. Chem. Phys. 112:2000;6625.
31. Fuller R.O., Bettens R.P.A., Collins M.A. J. Chem. Phys. 114:2001;10711.
32. Song K., Collins M.A. Chem. Phys. Lett. 335:2001;481.
33. Yang M., Zhang D.H., Collins M.A., Lee S.Y. J. Chem. Phys. 115:2001;174.
34. Crespos C., Busnengo H.F., Dong W., Salin A. J. Chem. Phys. 114:2001;10954.
35. Kroes G.J. Prog. Surf. Sci. 60:1999;1.