Extending the 'Grochala-Albrecht-Hoffmann approximation' to the determination of the first excited state potential energy profile of a reaction step

Chemical Physics Letters

Volumn 485, Issue 4-6, 2010, Pages 371-375

  Morell, Christophe ^a   Labet, Vanessa ^a   Ayers, Paul W ^b   Jorge, Nelly L ^c   Grand, André ^a  

^a SCIB   (France)

^b MCMASTER UNIVERSITY   (Canada)

^c UNIVERSIDAD NACIONAL DEL NORDESTE   (Argentina)

Author keywords

[No Author keywords available]

Indexed keywords

BIOLOGICAL POINTS; ELECTRONIC EXCITED STATE; FIRST EXCITED STATE; POTENTIAL ENERGY PROFILES; REACTION STEPS; SIMPLE METHOD; THEORETICAL ARGUMENTS; UV RADIATION;

EXCITED STATES; OLIGOMERS; ULTRAVIOLET RADIATION;

POTENTIAL ENERGY;

EID: 74349095085     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2009.12.060     Document Type: Article

References (22)

1. Bernardi F., Olivucci M., and Robb M.A. Chem. Soc. Rev. 25 (1996) 321
2. Grochala W., Albrecht A.C., and Hoffmann R. J. Phys. Chem. A 104 (2000) 2195
3. Ayers P.W., and Parr R.G. J. Phys. Chem. A 104 (2000) 2211
4. Toro-Labbé A. J. Phys. Chem. A 103 (1999) 4398
5. Nagy A. J. Chem. Sci. 117 (2005) 437
6. Cadet J., Sage E., and Douki T. Mutat. Res. 571 (2005) 3
7. Ayers P.W., Morell C., De Proft F., and Geerlings P. Chem. Eur. J. 13 (2007) 8240
8. Morell C., Labet V., Grand A., Ayers P.W., De Proft F., Geerlings P., and Chermette H. J. Chem. Theory Comput. 5 (2009) 224
9. Frisch M.J., et al. Gaussian 03, Revision C.02 (2004), Gaussian, Inc., Wallingford, CT
10. Becke A.D. J. Chem. Phys. 98 (1993) 5648
11. Ditchfield R., Hehre W.J., and Pople J.A. J. Chem. Phys. 54 (1971) 724
12. Rassolov V.A., Ratner M.A., Pople J.A., Redfern P.C., and Curtiss L.A. J. Comput. Chem. 22 (2001) 976
13. Fukui K. Acc. Chem. Res. 14 (1981) 363
14. Gonzalez C., and Schlegel H.B. J. Chem. Phys. 90 (1989) 2154
15. Gonzalez C., and Schlegel H.B. J. Phys. Chem. 94 (1990) 5523
16. Hoffmann R., and Woodward R.B. J. Am. Chem. Soc. 87 (1965) 2046
17. Woodward R.B., and Hoffmann R. Angew. Chem., Int. Ed. Engl. 8 (1969) 781
18. Labet V., Morell C., Grand A., and Toro-Labbé A. J. Phys. Chem. A 112 (2008) 11487
19. Zhou Z., and Parr R.G. J. Am. Chem. Soc. 112 (1990) 5720
20. Pearson R.G. J. Chem. Educ. 64 (1987) 561
21. Ayers P.W., and Parr R.G. J. Am. Chem. Soc. 112 (1990) 5720
22. Pearson R.G. Acc. Chem. Res. 26 (1993) 250