Nonadiabatic quantum dynamics of C(1D)H2→CHH: Coupled-channel calculations including Renner-Teller and Coriolis terms

Journal of Chemical Physics

Volumn 135, Issue 11, 2011, Pages

  Defazio, Paolo ^a,d   Bussery Honvault, Béatrice ^b   Honvault, Pascal ^b   Petrongolo, Carlo ^a,c,d  

^a UNIVERSITY OF SIENA   (Italy)

^b UNIVERSITÉ DE BOURGOGNE   (France)

^c CNR   (Italy)

^d UNIVERSITÉ DE FRANCHE COMTÉ   (France)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; BORN-OPPENHEIMER; CORIOLIS TERMS; COUPLED ELECTRONIC STATE; COUPLED-CHANNEL CALCULATIONS; CROSS SECTION; EFFECTIVE POTENTIALS; ELECTRONIC ANGULAR MOMENTUM; ERROR BARS; EXPERIMENTAL VALUES; LOW-ENERGY RANGE; MATRIX ELEMENTS; NON-ADIABATIC; QUANTUM DYNAMICS; SINGLET STATE; TEMPERATURE DEPENDENCE; THERMAL RATE CONSTANT; TWO-STATE; WAVE-PACKET METHOD;

CALCULATIONS; DYNAMICS; ELECTRONIC STATES; QUANTUM THEORY;

RATE CONSTANTS;

EID: 80053195127     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3636083     Document Type: Article

References (33)

1. P. Honvault and J.-M. Launay, in Theory of Chemical Reaction Dynamics, edited by, A. Lagan, and, G. Lendvay, (Kluwer, Dordrecht, 2004), p. 187.
2. B. Bussery-Honvault, P. Honvault, and J.-M. Launay, J. Chem. Phys. 115, 10701 (2001). 10.1063/1.1417501 (Pubitemid 34063668)
3. L. Baares, F. J. Aoiz, P. Honvault, B. Bussery-Honvault, and J.-M. Launay, J. Chem. Phys. 118, 565 (2003). 10.1063/1.1527014
4. S. Y. Lin and H. Guo, J. Chem. Phys. 119, 11602 (2003). 10.1063/1.1624060
5. L. Baares, F. J. Aoiz, S. A. Vazquez, T.-S. Ho, and H. Rabitz, Chem. Phys. Lett. 374, 243 (2003). 10.1016/S0009-2614(03)00715-2 (Pubitemid 36649648)
6. E. J. Rackham, T. Gonzlez-Lezana, and D. E. Manolopoulos, J. Chem. Phys. 119, 12895 (2003). 10.1063/1.1628218
7. N. Balucani, G. Capozza, L. Cartechini, A. Bergeat, R. Bobbenkamp, P. Casavecchia, F. J. Aoiz, L. Baares, P. Honvault, B. Bussery-Honvault, and J.-M. Launay, Phys. Chem. Chem. Phys. 6, 4957 (2004). 10.1039/b409327e
8. S. Y. Lin and H. Guo, J. Phys. Chem. A 108, 2141 (2004). 10.1021/jp031184h
9. S. Y. Lin and H. Guo, J. Chem. Phys. 121, 1285 (2004). 10.1063/1.1764502
10. S. Y. Lin and H. Guo, J. Phys. Chem. A 108, 10066 (2004). 10.1021/jp046039y
11. S. Y. Lin, H. Guo, and S. C. Farantos, J. Chem. Phys. 122, 124308 (2005). 10.1063/1.1866094 (Pubitemid 40537460)
12. B. Bussery-Honvault, J. Julien, P. Honvault, and J.-M. Launay, Phys. Chem. Chem. Phys. 7, 1476 (2005). 10.1039/b419000a (Pubitemid 40528434)
13. P. Honvault, B. Bussery-Honvault, J.-M. Launay, F. J. Aoiz, and L. Baares, J. Chem. Phys. 124, 154314 (2006). 10.1063/1.2187007
14. P. Defazio, C. Petrongolo, B. Bussery-Honvault, and P. Honvault, J. Chem. Phys. 131, 114303 (2009). 10.1063/1.3226573
15. K. Sato, N. Ishida, T. Kurakata, A. Iwasaki, and S. Tsunashima, Chem. Phys. 237, 195 (1998). 10.1016/S0301-0104(98)00183-9 (Pubitemid 128135317)
16. P. Defazio, P. Gamallo, M. Gonzalez, S. Akpinar, B. Bussery-Honvault, P. Honvault, and Carlo Petrongolo, J. Chem. Phys. 132, 104306 (2010). 10.1063/1.3342061
17. N. Balucani, G. Capozza, E. Segoloni, A. Russo, R. Bobbenkamp, P. Casavecchia, T. Gonzlez-Lezana, E. J. Rackham, L. Baares, and F. J. Aoiz, J. Chem. Phys. 122, 234309 (2005). 10.1063/1.1930831 (Pubitemid 41100407)
18. N. Balucani, P. Casavecchia, F. J. Aoiz, L. Baares, J.-M. Launay, B. Bussery-Honvault, and P. Honvault, Mol. Phys. 108, 373 (2010). 10.1080/00268970903476696
19. P. Gamallo and P. Defazio, J. Chem. Phys. 131, 044320 (2009). 10.1063/1.3190329
20. C. Petrongolo, J. Chem. Phys. 89, 1297 (1988). 10.1063/1.455181
21. P. Defazio and C. Petrongolo, J. Chem. Phys. 125, 064308 (2006). 10.1063/1.2229212
22. P. Defazio, P. Gamallo, M. Gonzlez, and C. Petrongolo, J. Phys. Chem. A 114, 9749 (2010). 10.1021/jp102079n
23. H.-J. Werner, P. J. Knowles, F. R. Manby, M. Schtz, MOLPRO, version 2010.1, a package of ab initio programs.
24. T.-S. Ho and H. Rabitz, J. Chem. Phys. 104, 2584 (1996). 10.1063/1.470984
25. S. K. Gray and G. G. Balint-Kurti, J. Chem. Phys. 108, 950 (1998). 10.1063/1.475495
26. A. J. H. M. Meijer, E. M. Goldfield, S. K. Gray, and G. G. Balint-Kurti, Chem. Phys. Lett. 293, 270 (1998). 10.1016/S0009-2614(98)00743-X
27. S. Y. Lin and H. Guo, J. Chem. Phys. 119, 11602 (2003). 10.1063/1.1624060
28. P. Gamallo, P. Defazio, M. Gonzlez, and C. Petrongolo, J. Chem. Phys. 129, 244307 (2008). 10.1063/1.3046882
29. S. Zhou, Z. Li, D. Xie, S. H. Lin, and H. Guo, J. Chem. Phys. 130, 184307 (2009). 10.1063/1.3125511
30. S. H. Lin, H. Guo, B. Jiang, S. Zhou, and D. Xie, J. Phys. Chem. A 114, 9655 (2010). 10.1021/jp100976g
31. F. J. Aoiz, L. Baares, and V. J. Herrero, J. Phys. Chem. A 110, 12546 (2006). 10.1021/jp063815o (Pubitemid 46063787)
32. A. S. Davydov, Quantum Mechanics, 2nd ed. (Pergamon, Oxford, UK, 1976), p. 170.
33. E. U. Condon and G. H. Shortley, The Theory of Atomic Spectra (Cambridge University Press, Cambridge, UK, 1970), p. 52.