A time-dependent density functional study of vibrationally resolved excitation, emission, and ionization spectra of the S1 state of phenol

Chemical Physics Letters

Volumn 420, Issue 4-6, 2006, Pages 459-464

  De Groot, Mattijs ^a   Buma, Wybren Jan ^a  

^a UNIVERSITY OF AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; IONIZATION; MATHEMATICAL MODELS; PROBABILITY DENSITY FUNCTION; SULFUR;

COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELD (CAS-SCF); DISPERSED EMISSION; FORCE FIELDS; FRANCK CONDON SIMULATIONS;

PHENOLS;

EID: 33644668004     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2005.12.095     Document Type: Article

References (26)

1. E.V. Doktorov, I.A. Malkin, and V.I. Man'ko J. Mol. Spectrosc. 64 1977 302
2. S. Schumm, M. Gerhards, and K. Kleinermanns J. Phys. Chem. A 104 2000 10648
3. T.D. Crawford, and H.F. Schaefer III K.B. Lipkowitz D.B. Boyd Reviews in Computational Chemistry 2000 VCH Publishers New York 33
4. J.F. Stanton, and R.J. Bartlett J. Chem. Phys. 98 1993 7029
5. E.V. Gromov, I. Burghardt, H. Köppel, and L.S. Cederbaum J. Phys. Chem. A 109 2005 4623
6. M. Dierksen, and S. Grimme J. Chem. Phys. 120 2004 3544
7. F. Furche, and R. Ahlrichs J. Chem. Phys. 117 2002 7433
8. O. Treutler, and R. Ahlrichs J. Chem. Phys. 102 1995 346
9. M.V. Arnim, and R. Ahlrichs J. Comp. Chem. 19 1998 1746
10. P. Deglmann, F. Furche, and R. Ahlrichs Chem. Phys. Lett. 362 2002 511
11. P. Deglmann, and F. Furche J. Chem. Phys. 117 2002 9535
12. A. Schäfer, C. Huber, and R. Ahlrichs J. Chem. Phys. 100 1994 5829
13. D. Becke J. Chem. Phys. 98 1993 5648
14. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
15. D. Gruner, and P. Brumer Chem. Phys. Lett. 138 1987 310
16. P.R. Callis, J.T. Vivian, and L.S. Slater Chem. Phys. Lett. 244 1995 53
17. H.D. Bist, J.C.D. Brand, and D.R. Williams J. Mol. Spectrosc. 24 1967 413
18. K. Grafton, and R.A. Wheeler J. Comp. Chem. 19 1998 1663
19. A.P. Scott, and L. Radom J. Phys. Chem. 100 1996 16502
20. W. Roth, P. Imhof, M. Gerhards, S. Schumm, and K. Kleinermanns Chem. Phys. 252 2000 247
21. N.W. Larsen J. Mol. Struct. 51 1979 175
22. G. Berden, W.L. Meerts, M. Schmitt, and K. Kleinermanns J. Chem. Phys. 104 1996 972
23. O. Dopfer, Dissertation, Technische Universität München, München, 1994.
24. S. Schumm, M. Gerhards, W. Roth, H. Gier, and K. Kleinermanns Chem. Phys. Lett. 263 1996 126
25. S.L. Anderson, L. Goodman, K. Krogh-Jespersen, Ali G. Ozkabak, R.N. Zare, and C. Zheng J. Chem. Phys. 82 1985 5329
26. M. De Groot, W.J. Buma, in preparation.