Detailed description of the flexible periodic London-Eyring-Polanyi-Sato potential energy function

Chemical Physics

Volumn 367, Issue 2-3, 2010, Pages 136-147

  Martin Gondre, L ^a   Crespos, C ^a   Larregaray P ^a   Rayez, J C ^a   Conte, D ^b   van Ootegem, B ^b  

^a INSTITUT DES SCIENCES MOLÉCULAIRES   (France)

^b AIRBUS DEFENCE AND SPACE   (Germany)

Author keywords

Gas surface reaction dynamics; Potential energy surface

Indexed keywords

EID: 75149173409     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2009.11.012     Document Type: Article

References (52)

1. Fernandez-Ramos A., Miller J.A., Klippenstein S.J., and Truhlar D.G. Chem. Rev. 106 (2006) 4518
2. Porter R.N., and Karplus M. J. Chem. Phys. 40 (1964) 1105
3. Karplus M., Porter R.N., and Sharma R.D. J. Chem. Phys. 43 (1965) 3259
4. McCreery J.H., and Wolken G. J. Chem. Phys. 63 (1975) 2340
5. McCreery J.H., and Wolken G. J. Chem. Phys. 67 (1977) 2551
6. Schatz G.C. Rev. Mod. Phys. 61 (1989) 669
7. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Phys. Rev. B 46 (1992) 6671
8. Kohn W., and Sham L.J. Phys. Rev. 140 (1965) A1133
9. Hohenberg P., and Kohn W. Phys. Rev. 136 (1964) B864
10. Watts E., Sitz G.O., McCormack D.A., Kroes G.J., Olsen R.A., Groeneveld J.A., Van Stralen J.N.P., Baerends E.J., and Mowrey R.C. J. Chem. Phys. 114 (2001) 495
11. Busnengo H.F., Dong W., Sautet P., and Salin A. Phys. Rev. Lett. 87 (2001) 127601
12. McCormack D.A., Kroes G.J., Olsen R.A., Groeneveld J.A., van Stralen J.N.P., Baerends E.J., and Mowrey R.C. Chem. Phys. Lett. 328 (2000) 317
13. Hammer B., Scheffler M., Jacobsen K.W., and Norskov J.K. Phys. Rev. Lett. 73 (1994) 1400
14. Busnengo H.F., Salin A., and Dong W. J. Chem. Phys. 112 (2000) 7641
15. Collins M.A. Theor. Chem. Acc. 108 (2002) 313
16. Crespos C., Collins M.A., Pijper E., and Kroes G.J. Chem. Phys. Lett. 376 (2003) 566
17. Crespos C., Collins M.A., Pijper E., and Kroes G.J. J. Chem. Phys. 120 (2004) 2392
18. Ischtwan J., and Collins M.A. J. Chem. Phys. 100 (1994) 8080
19. Lorenz S., Gross A., and Scheffler M. Chem. Phys. Lett. 395 (2004) 210
20. Lorenz S., Scheffler M., and Gross A. Phys. Rev. B 73 (2006) 115431
21. Olsen R.A., Busnengo H.F., Salin A., Somers M.F., Kroes G.J., and Baerends E.J. J. Chem. Phys. 116 (2002) 3841
22. Darling G.R., and Holloway S. Rep. Prog. Phys. 58 (1995) 1595
23. Gross A. Surf. Sci. Rep. 32 (1998) 291
24. Kroes G.J. Prog. Surf. Sci. 60 (1999) 1
25. Dai J., and Zhang J.Z.H. J. Chem. Phys. 102 (1995) 6280
26. Forni A., Wiesenekker G., Baerends E.J., and Tantardini G.F. J. Phys.: Condens. Matter 7 (1995) 7195
27. Caratzoulas S., Jackson B., and Persson M. J. Chem. Phys. 107 (1997) 6420
28. Persson M., Strömquist J., Bengtsson L., Jackson B., Shalashilin D.V., and Hammer B. J. Chem. Phys. 110 (1999) 2240
29. Somers M.F., Kingma S.M., Pijper E., Kroes G.J., and Lemoine D. Chem. Phys. Lett. 360 (2002) 390
30. Dai J., Sheng J., and Zhang J.Z.H. J. Chem. Phys. 101 (1994) 1555
31. Sheng J., and Zhang J.Z.H. J. Chem. Phys. 99 (1993) 1373
32. B. van Ootegem et al., in: 4th International Symposium on Atmospheric Vehicles and Systems, Arcachon, France, 2005.
33. Nave S., Lemoine D., Somers M.F., Kingma S.M., and Kroes G.J. J. Chem. Phys. 122 (2005) 214709
34. L. Martin-Gondre, C. Crespos, P. Larrégaray, J.C. Rayez, D. Conte, B. van Ootegem, Chem. Phys. Lett., in press. doi:10.1016/j.cplett.2009.01.046.
35. Bocan G.A., Diez Muino R., Alducin M., Busnengo H.F., and Salin A. J. Chem. Phys. 128 (2008) 154704
36. Alducin M., Diez Muino R., Busnengo H.F., and Salin A. Surf. Sci. 601 (2007) 3726
37. Alducin M., Diez Muino R., Busnengo H.F., and Salin A. J. Chem. Phys. 125 (2006) 144705
38. Alducin M., Diez Muino R., Busnengo H.F., and Salin A. Phys. Rev. Lett. 97 (2006) 056102
39. Volpilhac G., and Salin A. Surf. Sci. 556 (2004) 129
40. Crespos C., Busnengo H.F., Dong W., and Salin A. J. Chem. Phys. 114 (2001) 10954
41. London F. Z. Electrochem. 35 (1929) 552
42. Glasstone S., Laidler K.J., and Eyring H. The Theory of Rate Processes: The Kinetics of Chemical Reactions, Viscosity, Diffusion and Electrochemical Phenomena (1941), McGraw-Hill, New York
43. Eyring H., and Polanyi M. Z. Phys. Chem. B12 (1931) 279
44. Kuntz P.J., Nemeth E.M., Polanyi J.C., Rosner S.D., and Young C.E. J. Chem. Phys. 44 (1966) 1168
45. Sato S. J. Chem. Phys. 23 (1955) 592
46. Sato S. J. Chem. Phys. 23 (1955) 2465
47. Serrano M., and Darling G.R. Surf. Sci. 532 (2003) 206
48. Volpilhac G., Busnengo H.F., Dong W., and Salin A. Surf. Sci. 544 (2003) 329
49. CRC Handbook of Chemistry and Physics: A Ready-Reference Book of Chemical and Physical Data, CRC, Boca Raton, 1986.
50. Brown F.B., Steckler R., Swenke D.W., Truhlar D.G., and Garrett B.C. J. Chem. Phys. 82 (1985) 188
51. Truhlar D.G., Garrett B.C., and Blais N.C. J. Chem. Phys. 80 (1984) 232
52. L. Martin-Gondre, C. Crespos, P. Larrégaray, J.C. Rayez, B. van Ootegem, D. Conte, J. Chem. Phys., submitted for publication.