Density functional theory description of excited-state intramolecular proton transfer

Chemical Physics Letters

Volumn 263, Issue 3-4, 1996, Pages 414-422

  Hass, K C ^a   Schneider, W F ^a   Estevez C M ^b   Bach, R D ^b  

^a FORD RESEARCH LABORATORY   (United States)

^b UNIVERSITY OF DELAWARE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0030582802     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(96)01235-3     Document Type: Article

References (35)

1. [1] J.-E.A. Otterstedt, J. Chem. Phys. 58 (1973) 5716.
2. [2] S.M. Ormson and R.G. Brown, Prog. React. Kinet. 19 (1994) 45.
3. [3] T. Werner, J. Phys. Chem. 83 (1979) 320.
4. [4] D.F. Bocian, A.L. Huston and G.W. Scott, J. Chem. Phys. 79 (1983) 5802.
5. [5] J. Catalán, F. Fabero, M.S. Guijarro, R.M. Claramunt, M.D. Santa María, M.C. Foces-Foces, F.H. Cano, J. Elguero and R. Sastre, J. Am. Chem. Soc. 112 (1990) 747.
6. [6] X. Duan and S. Scheiner, Chem. Phys. Lett. 204 (1993) 36.
7. [7] A.L. Sobolewski and W. Domcke, Chem. Phys. Lett. 211 (1993) 82.
8. [8] A.L. Sobolewski, Chem Phys. Lett. 211 (1993) 293.
9. [9] A.L. Sobolewski and W. Domcke, Chem. Phys. 184 (1994) 115.
10. [10] K. Luth and S. Scheiner, J. Phys. Chem. 98 (1994) 3582.
11. [11] K. Luth and S. Scheiner, J. Phys. Chem. 99 (1995) 7352.
12. [12] C.M. Estévez, R.D. Bach, K.C. Hass and W.F. Schneider, in preparation.
13. [13] R.G. Parr and W. Yang, Density functional theory of atoms and molecules (Oxford University Press, Oxford, 1989).
14. [14] T. Ziegler, Chem. Rev. 91 (1991) 651.
15. [15] B.G. Johnson, P.M.W. Gill and J.A. Pople, J. Chem. Phys. 98 (1993) 5612.
16. [16] J.M. Seminario and P. Politzer, eds., Modern density functional theory: a tool for chemistry (Elsevier, New York, 1995).
17. [17] C.J. Cramer, F.J. Dulles, D.J. Giesen and J. Almlöf, Chem. Phys. Lett. 245 (1995) 165.
18. [18] C.A. Ullrich, U.J. Grossmann and E.K.U. Gross, Phys. Rev. Lett. 74 (1995) 872.
19. [19] C. Jamorski, M.E. Casida and D.R. Salahub, J. Chem. Phys. 104 (1996) 5134.
20. [20] T. Ziegler, A. Rauk and E.J. Baerends, Theor. Chim. Acta. 43 (1977) 261.
21. [21] J.C. Slater, Advan. Quantum Chem. 6 (1972) 1.
22. [22] O. Gunnarsson and B.I. Lundqvist, Phys. Rev. B 13 (1976) 4274.
23. [23] E.J. Baerends, D.E. Ellis and P. Ros, Chem. Phys. 2 (1973) 41.
24. [24] P.M. Boerrigter, G. te Velde and E.J. Baerends, Int. J. Quantum Chem. 33 (1988) 87.
25. [25] S.H. Vosko, L. Wilk and M. Nusair, Can. J. Phys. 58 (1980) 1200.
26. [26] A.D. Becke, Phys. Rev. A 38 (1988) 3098.
27. [27] J.P. Perdew, Phys. Rev. B 33 (1986) 8822.
28. [28] L. Fan and T. Ziegler, J. Chem. Phys. 94 (1991) 6057.
29. [29] F. Sim, A. St-Amant, I. Papai and D.R. Salahub, J. Am. Chem. Soc. 114 (1992) 4391.
30. [30] Q. Zhang, R. Bell and T.N. Truong, J. Phys. Chem. 99 (1995) 592.
31. [31] G. Woessner, G. Goeller, P. Kollat, J.J. Stezowski, M. Hauser, U.K.A. Klein and H.E.A. Kramer, J. Phys. Chem. 88 (1984) 5544.
32. [32] G. Woessner, G. Goeller, J. Rieker, H. Hoier, J.J. Stezowski, E. Daltrozzo, M. Neureiter and H.E.A. Kramer, J. Phys. Chem. 89 (1985) 3629.
33. [33] D.B. O'Connor, G.W. Scott, D.R. Coulter, A. Gupta, S.P. Webb, S.W. Yeh and J.H. Clark, Chem. Phys. Lett. 121 (1985) 417.
34. [34] M. Wiechmann, H. Port, F. Laermer, W. Frey and T. Elsaesser, Chem. Phys. Lett. 165 (1990) 28.
35. [35] G.J. Atchity, S.S. Xantheas and K. Ruedenberg, J. Chem. Phys. 95 (1991) 1862.