Location of conical intersections in solution using a sequential quantum mechanics/molecular dynamics method

Chemical Physics Letters

Volumn 443, Issue 1-3, 2007, Pages 76-81

  Muñoz Losa, Aurora ^a   Martín, M Elena ^a   Galván, Ignacio Fdez ^a   Aguilar, Manuel A ^a  

^a UNIVERSITY OF EXTREMADURA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CONICAL INTERSECTIONS; ENERGETIC PROPERTIES; INTERSYSTEM CROSSINGS; SEQUENTIAL QUANTUM MECHANICS;

COMPUTER SIMULATION; EXCITED STATES; GROUND STATE; MOLECULAR STRUCTURE; POTENTIAL ENERGY SURFACES; SOLVENTS;

MOLECULAR DYNAMICS;

EID: 34447259801     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2007.06.037     Document Type: Article

References (29)

1. Yarkony D.R. In: Domcke W., Yarkony D.R., and Köppel H. (Eds). Conical Intersections. Advances Series in Physical Chemistry vol. 15 (2004), World Scientific, Singapore 42
2. Olivucci M., and Sinicropi A. In: Olivucci M. (Ed). Computational Photochemistry vol. 16 (2005), Elsevier, Amsterdam
3. Toniolo A., Ben-Nun M., and Martinez T.J. J. Phys. Chem. A 106 (2002) 4679
4. Ciminelli C., Granucci G., and Persico M. Chem. Eur. J. 10 (2004) 2327
5. Yarkoni D.R. J. Chem. Phys. 92 (1990) 2457
6. Ragazos N., Robb M.A., Bernardi F., and Olivucci M. Chem. Phys. Lett. 197 (1992) 217
7. Bearpark M.J., Robb M.A., and Schlegel H.B. Chem. Phys. Lett. 223 (1994) 269
8. Reguero M., Olivucci M., Bernardi F., and Robb M.A. J. Am. Chem. Soc. 116 (1994) 2103
9. Martín M.E., Negri F., and Olivucci M. J. Am. Chem. Soc. 126 (2004) 5452
10. Burghardt I., Cederbaum L., and Hynes T. Farad. Discuss. 127 (2004) 395
11. Spezia R., Burghardt I., and Hynes J. Mol. Phys. 5-7 (2006) 903
12. Yamazaki S., and Kato S. J. Chem. Phys. 123 (2005) 114510
13. Toniolo A., Granucci G., and Martinez T.J. J. Phys. Chem. A 107 (2003) 3822
14. Garavelli M., Rugen F., Ogliano F., Bearpark M.J., Bernardi F., Olivucci M., and Robb M.A. J. Comp. Chem. 24 (2003) 1357
15. Frutos L.M., Andruniów T., Santoro F., Ferré N., and Olivucci M. Proc. Natl. Acad. Sci. U.S.A. 104 (2007) 7764
16. Sánchez M.L., Aguilar M.A., and Olivares del Valle F.J. J. Comput. Chem. 18 (1997) 313
17. Galván I.Fdez., Sánchez M.L., Martín M.E., Olivares del Valle F.J., and Aguilar M.A. J. Chem. Phys. 118 (2003) 255
18. Galván I.Fdez., Sánchez M.L., Martín M.E., Olivares del Valle F.J., and Aguilar M.A. Comput. Phys. Commun. 155 (2003) 244
19. Galván I.Fdez., Olivares del Valle F.J., Martín M.E., and Aguilar M.A. Theor. Chem. Acc. 111 (2004) 196
20. Galván I.Fdez., Martín M.E., and Aguilar M.A. J. Comp. Chem. 25 (2004) 1227
21. Kollman P.A. Chem. Rev. 93 (1993) 2395
22. Martín M.E., Muñoz Losa A., Galván I.Fdez., and Aguilar M.A. J. Chem. Phys. 121 (2004) 3710
23. Muñoz Losa A., Galván I.Fdez., Martín M.E., and Aguilar M.A. J. Phys. Chem. B 110 (2006) 19064
24. Frisch M.J., Trucks G.W., Schlegel H.B., et al. Gaussian 98 (1998), Gaussian, Inc., Pittsburgh, PA
25. Refson K. Comput. Phys. Commun. 126 (2000) 310
26. Jorgensen W.L., Maxwell D.S., and Tirado-Rives J. J. Am. Chem. Soc. 117 (1996) 11225
27. Jorgensen W.L., Chandrasekhar J., Madura J.D., Impey R.W., and Klein M.L. J. Chem. Phys. 79 (1983) 926
28. Moskvin A.E. Theor. Exp. Chem. 2 (1966) 175
29. The most probable path of de-excitation involves several ISC and CI crossings.