A simple, yet reliable, direct diabatization scheme. The 1 Σg+ states of C2

Chemical Physics Letters

Volumn 471, Issue 4-6, 2009, Pages 315-321

  Varandas, A J C ^a  

^a UNIVERSITY OF COIMBRA   (Portugal)

Author keywords

[No Author keywords available]

Indexed keywords

AB-INITIO; ADIABATIC STATE; ANALYTIC MODELING; DICARBON;

GRAPH THEORY;

EID: 62249174386     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2009.02.028     Document Type: Article

References (38)

1. Born M., and Huang K. Dynamical Theory of Crystal Lattices (1954), Clarendon Press, Oxford
2. Smith F.T. Phys. Rev. 179 (1969) 111
3. Baer M. Phys. Rep. 358 (2002) 75
4. Longuet-Higgins H.C. Proc. R. Soc. Ser. A 344 (1975) 147
5. von Neuman J., and Wigner E.P. Phys. Z. 30 (1929) 467
6. Teller E. J. Phys. Chem. 41 (1937) 109
7. In: Domcke W., Yarkony D., and Köppel H. (Eds). Conical Intersections: Electronic Structure Spectroscopy and Dynamics. Adv. Series in Phys. Chem vol. 15 (2004), World Scientific Publishing
8. Mead C.A., and Truhlar D.G. J. Chem. Phys. 77 (1982) 6090
9. L.S. Cederbaum, Chapter 1 of Ref. [7].
10. H. Köppel, Chapter 4 of Ref. [7].
11. Baer M. Chem. Phys. Lett. 35 (1975) 112
12. Macías A., and Riera A. J. Phys. B: Atom. Mol. Phys 11 (1978) 489
13. Werner H.-J., and Meyer W. J. Chem. Phys. 74 (1981) 5802
14. Hay P.G., Pack R., Walker R.B., and Heller E.J. J. Phys. Chem. 86 (1982) 862
15. Murrell J.N., Carter S., Farantos S.C., Huxley P., and Varandas A.J.C. Molecular Potential Energy Functions (1984), Wiley, Chichester
16. Pacher T., Cederbaum L.S., and Köppel H. Adv. Chem. Phys. 84 (1993) 293
17. Domcke W., Woywod C., and Stengle M. Chem. Phys. Lett. 226 (1994) 257
18. Atchity G.J., and Ruedenberg K. Theor. Chem. Acc. 97 (1997) 47
19. Dobbyn A.J., and Knowles P.J. Mol. Phys. 91 (1997) 1107
20. Topaler M.S., Truhlar D.G., Chang P.P.X.Y., and Polanyi J.C. J. Chem. Phys. 108 (1998) 5349
21. Thiel A., and Köppel H. J. Chem. Phys. 110 (1999) 9371
22. Nakamura H., and Truhlar D.G. J. Chem. Phys. 115 (2001) 10353
23. Köppel H. Faraday Discuss. 127 (2004) 35
24. Mota V.C., and Varandas A.J.C. J. Phys. Chem. A 112 (2008) 3768
25. Baer M. State Selected and State-to-State Ion-Molecule Reaction Dynamics. Part 2. Theory vol. 82 (1992), John Wiley and Sons, New York
26. Varandas A.J.C. J. Chem. Phys. 129 (2008) 234103
27. Saalfrank P. Chem. Phys. 193 (1995) 119
28. Werner H.-J., and Knowles P.J. J. Chem. Phys. 82 (1985) 5053
29. Knowles P.J., and Werner H.-J. Chem. Phys. Lett. 145 (1988) 514
30. Wilson A.K., van Mourik T., and Dunning Jr. T.H. J. Mol. Struct. Theochem. 388 (1996) 339
31. Woon D.E., and Dunning Jr. T.H. J. Chem. Phys. 103 (1995) 4572
32. Varandas A.J.C. J. Chem. Phys. 126 (2007) 244105
33. Varandas A.J.C. J. Phys. Chem. A 112 (2008) 1841
34. Karton A., and Martin J.M.L. Theor. Chem. Acc. 115 (2006) 330
35. Boggio-Pasqua M., Voronin A.I., Halvick P., and Rayez J.C. J. Mol. Struct. Theochem. 531 (2000) 159
36. Kokkin D.L., Backskay G.B., and Schmidt T.W. J. Chem. Phys. 126 (2007) 084302
37. Douay M., Nietmann R., and Bernath P.F. J. Mol. Spectrosc. 131 (1988) 250
38. Urdahl R.S., Bao Y., and Jackson W.M. Chem. Phys. Lett. 178 (1991) 425