Derivation of diabatic potentials for F + H2 employing non-adiabatic coupling terms

Chemical Physics Letters

Volumn 517, Issue 1-3, 2011, Pages 92-97

  Das, Anita ^a   Mukhopadhyay, Debasis ^a   Adhikari, Satrajit ^b   Baer, Michael ^c  

^a UNIVERSITY OF CALCUTTA   (India)

^b DEPARTMENT OF MATERIALS SCIENCE   (India)

^c HEBREW UNIVERSITY OF JERUSALEM   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

ADIABATIC POTENTIALS; BORN-OPPENHEIMER; CONICAL INTERSECTION; DIABATIC POTENTIALS; F SYSTEM; JAHN-TELLER; MINIMUM ENERGY PATHS; MIXING ANGLE; NON-ADIABATIC COUPLING;

PHYSICAL CHEMISTRY;

CHEMISTRY;

EID: 81855166819     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2011.09.072     Document Type: Article

References (42)

1. T.P. Shafer, P.E. Siska, J.M. Marson, F.P. Tully, Y.C. Wong, and Y.T. Lee J. Chem. Phys. 53 1970 3385
2. J.C. Polanyi, and S. Woodall J. Chem. Phys. 57 1972 1575
3. M. Baer, M. Faubel, B. Martin'ez-Haya, L.Y. Rusin, U. Tapp, and J.P. Toennies J. Chem. Phys. 108 1998 9694
4. G.C. Schatz, J.M. Bowman, and A. Kuppermann J. Chem. Phys. 56 1973 1024
5. J. Jellinek, M. Baer, and D.J. Kouri Phys. Rev. Lett. 47 1981 1588
6. K. Stark, and H.-J. Werner J. Chem. Phys. 104 1996 6515
7. E. Rosenman, Z. Hochman-Kowal, A. Persky, and M. Baer Chem. Phys. Lett. 257 1996 421
8. D.E. Manolopoulos Chem. Soc. 93 1997 673
9. F.J. Aoiz, L. Banares, and F. Castillo J. Chem. Phys. 111 1999 4013
10. B. Martinez-Haya, F.J. Aoiz, L. Banares, P. Honvault, and J.M. Launay Phys. Chem. Chem. Phys. 1 1999 3415
11. V. Aquilanti, S. Cavalli, D. De Fazio, A. Volpi, A. Aguilar, and J. Maria Lucas Chem. Phys. 308 2005 237
12. E. Bodo, F.A. Gianturco, and A. Dalgarno J. Chem. Phys. 116 2002 9222
13. N. Balakrishnan, and A. Dalgarno J. Phys. Chem. A 107 2003 7101
14. R.V. Krems Int. Rev. Phys. Chem. 24 2005 99
15. P.F. Weck, and Balakrishnan Int. Rev. Phys. Chem. 25 2006 283
16. S. Bovino, M. Taccomi, and F.A. Gianturco J. Phys. Chem. A 115 2011 8197
17. S.H. Lipoff, and D. Herschbach Mol. Phys. 108 2010 1133
18. M.H. Alexander, H.-J. Werner, and D.E. Manolopoulos J. Chem. Phys. 109 1998 5710
19. M.H. Alexander, D.E. Manolopoulos, and H.-J. Werner J. Chem. Phys. 113 2000 11084
20. M. Baer Beyond Born Oppenheimer; Electronic non-Adiabatic coupling Terms and Conical Intersections 2006 Wiley & Sons Inc. Hoboken N.J.
21. M. Baer Chem. Phys. Lett. 35 1975 112
22. M.V. Berry Proc. Roy. Soc. Lond. A 392 1984 45
23. A. Alijah, and M. Baer J. Phys. Chem. A 104 2000 389
24. T. Ve'rtesi, Á. Vibók, G.J. Halász, and M. Baer J. Phys. B: At., Mol. Opt. Phys. 37 2004 4603
25. A. Das, D. Mukhopadhyay, S. Adhikari, and M. Baer J. Chem. Phys. 133 2010 084107
26. Ref. 20, Sect. 3.1.1.3.
27. M. Baer Adv. Chem. Phys. 49 1982 191 (see p. 283)
28. Z.H. Top, and M. Baer Chem. Phys. 25 1977 1
29. T.C. Thompson, D.G. Truhlar, and C.A. Mead J. Chem. Phys. 82 1985 2392
30. G.J. Halász, Á. Vibók, A.M. Mebel, and M. Baer Chem. Phys. Lett. 358 2002 163 (see Fig. 1)
31. S. Han, and D. Yarkony J. Chem. Phys. 119 2003 5058
32. G.J. Halász, Á. Vibók, R. Baer, and M. Baer J. Chem. Phys. 125 2006 094102
33. S. Al-Jabour, M. Baer, O. Deeb, M. Liebscher, J. Manz, X. Xu, and S. Zilberg J. Phys. Chem. A 114 2010 2991
34. M.S. Kaczmarski, Y. Ma, and M. Rohlfing Phys. Rev. B 81 2010 115433
35. A. Sirjoosingh, and S. Hammes-Schiffer J. Phys. Chem. A 115 2011 2367
36. W. Skomorowski, F. Pawlowski, T. Korona, R. Moszinski, P.S. Zuckowski, and J.M. Hutson J. Chem. Phys. 134 2011 114109
37. M.S. Kaczmarski, and M. Rohlfing J. Phys. B: At., Mol. Phys. 43 2010 051001
38. A. Yahalom, Advances in Classical Field Theory, Bentham eBooks eISBN: 978-1-60805-195-3, 2011 (Chapter 9).
39. A. Das, D. Mukhopadhyay, S. Adhikari, M. Baer, Int. J. Quant. Chem., in press.
40. MOLPRO is a package of ab initio programs written by H-J. Werner, P. J. Knowles, with contributions from J. Almlöf, et al.
41. M. Baer Mol. Phys. 40 1980 1011
42. S.R. Langhoff, and E.R. Davidson Int. J. Quant. Chem. 8 1974 61