On the location of conical intersections in CH2BrCl using MS-CASPT2 methods

Journal of Physical Chemistry A

Volumn 110, Issue 34, 2006, Pages 10251-10259

  Rozgonyi, Tamás ^a   González, Leticia ^b  

^a CHEMICAL RESEARCH CENTER   (Hungary)

^b FREIE UNIVERSITÄT BERLIN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BONDING; ELECTRON ENERGY LEVELS; PHOTOCHEMICAL REACTIONS; POTENTIAL ENERGY; WAVE EQUATIONS;

CARBON-HALOGEN BONDS; CONICAL INTERSECTION; NEAR-DEGENERACY LINE; SECOND-ORDER PERTURBATION;

PERTURBATION TECHNIQUES;

BROMOCHLOROMETHANE; HALOGENATED HYDROCARBON;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; PHOTOCHEMISTRY; QUANTUM THEORY;

COMPUTER SIMULATION; HYDROCARBONS, HALOGENATED; MOLECULAR STRUCTURE; PHOTOCHEMISTRY; QUANTUM THEORY;

EID: 33748759554     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp057199s     Document Type: Article

References (43)

1. Conical Intersections: Electronic Structure, Dynamics and Spectroscopy; Domcke, W., Yarkony, D. R., Köppel, H., Eds.; World Scientific: Singapore, 2004.
2. von Neumann, J.; Wigner, E. Phys. Z. 1929, 30, 467.
3. Teller, E. Isr. J. Chem. 1969, 7, 227.
4. Yarkony, D. R. Rev. Mod. Phys. 1996, 68, 985.
5. Bernardi, F.; Olivucci, M.; Robb, M. A. Chem. Soc. Rev. 1996, 25, 321.
6. Koppel, H.; Domcke, W.; Cederbaum, L. S. Adv. Chem. Phys. 1984, 57, 59.
7. Ben-Nun, M.; Martinez, T. Chem. Phys. 2000, 259, 237.
8. Biancafort, L.; Ogliaro, F.; Olivucci, M.; Robb, M. A.; Bearpark, M. J.; Sinicropi, A. In Computational Investigation of Photochemical Reaction Mechanisms; Marcel Dekker: New York, 2005; pp 31-110.
9. Lischka, H.; Dallos, M.; Szalay, P. G.; Yarkony, D. R.; Shepard, R. J. Chem. Phys. 2004, 120, 7322.
10. Yehuda, H.; Cogan, S.; Zilberg, S. Int. J. Quantum Chem. 2005, 102, 961.
11. Longuet-Higgings, H. C. Proc. R. Soc. London, Ser. A 1975, 344, 147.
12. Roos B. O. In Advances in Chemical Physics; Ab initio Methods in Quantum Chemistry II; Lawley, K. P., Ed.; Wiley: Chichester, 1987; p 399.
13. Roos, B. O.; Taylor, P. R. Chem. Phys. 1980, 48, 157.
14. Serrano-Andrés, L.; Merchán, M.; Lindh, R. J. Chem. Phys. 2005, 122, 104107.
15. Chemistry and Radiation Changes in the Ozon Layer; Zerefos, C. S., Isaksen, I. S. A., Ziornas, I., Eds.; Kluwer: Dordrecht, 2001.
16. The Chemistry of Atmospheres; Wayne, R. P., Ed.; Oxford University: New York, 1991.
17. Abrashkevich, D. G.; Shapiro, M.; Brumer, P. J. Chem. Phys. 2002, 116, 5584.
18. Liu, K.; Zhao, H.; Wang, C.; Zhang, A.; Ma, S.; Li, Z. J. Chem. Phys. 2005, 122, 044310.
19. Tzeng, W. B.; Lee, Y. R.; Lin, S. M. Chem. Phys. Lett. 1994, 227, 467.
20. McGivern, W. S.; Li, R.; Zou, P.; North, S. W. J. Chem. Phys. 1999, 111, 5771.
21. Zou, P.; McGivern, W. S.; North, S. W. Phys. Chem. Chem. Phys. 2000, 2, 3785.
22. Lee, S.-H.; Jung, Y.-J.; Jung, K.-H. Chem. Phys. 2000, 260, 143.
23. Damrauer, N. H.; Dietl, C.; Kramert, G.; Lee, S.-H.; Jung, K.-H.; Gerber, G. Eur. Phys. J. D 2002, 20, 71.
24. Zhang, J.; Heller, E. J.; Huber, D.; Imre, D. G.; Tannor, D. J. Chem. Phys. 1988, 89, 3602.
25. Takayanagi, T.; Yokoyama, A. Bull. Chem. Soc. Jpn. 1995, 68, 2225.
26. Jung, Y.-J.; Park, M. S.; Kim, Y. S.; Jung, K.-H.; Volpp, H.-R. J. Chem. Phys. 1999, 111, 4005.
27. Molecular Spectra and Molecular Structure. III. Electronic Spectra and Electronic Structure of Polyatomic Molecules; Herzberg, G., Ed.; Van Nostrand Reinhold Company: New York, 1966.
28. Rozgonyi, T.; Feurer, T.; González, L. Chem. Phys. Lett. 2001, 350, 155.
29. Rozgonyi, T.; González, L. J. Phys. Chem. A 2002, 106, 11150.
30. Orkin, V. L.; Khamagonov, V. G.; Guschin, A. G.; Huie, R. E.; Kurylo, M. J. J. Phys. Chem. 1997, 101, 174.
31. Köppel, H.; Schubert., B. Mol. Phys. 2006, 104, 1069.
32. Widmark, P.-O.; Malmqvist, P.-A.; Roos, B. O. Theor. Chim. Acta 1990, 77, 291.
33. Barandiarán, Z.; Seijo, L. Can. J. Chem. 1992, 70, 409.
34. Kaufmann, K.; Baumeister, W.; Jungen, M. J. Phys. B: At. Mol. Opt. Phys. 1989, 22, 2223.
35. Roos, B. O.; Andersson, K. Chem. Phys. Lett. 1995, 245, 215.
36. Andersson, K.; Malmqvist, P.-A.; Roos, B. O. J. Chem. Phys. 1992, 96, 1218.
37. Finley, J.; Malmqvist, P.-A.; Roos, B. O.; Serrano-Andrés, L. Chem. Phys. Lett. 1998, 288, 299.
38. Karlström, G.; Lindh, R.; Malmqvist, P.-A.; Roos, B. O.; Ryde, U.; Veryazov, V.; Widmark, P.-O.; Cossi, M.; Schimmelpfennig, B.; Neogrady, P.; Seijo, L. Comput. Mater. Sci. 2003, 28, 222.
39. Teller, E. J. Phys. Chem. 1937, 41, 109.
40. Herzberg, G.; Longuet-Higgins, H. C. Trans. Faraday Soc. 1963, 35, 77.
41. Yarkony, D. R. J. Chem. Phys. 1996, 104, 2932.
42. Berry, M. V.; Wilkinson, M. Proc. R. Soc. London, Ser. A 1984, 392, 15.
43. Yarkony, D. R. J. Phys. Chem. 2001, 105, 6277.