Time-dependent density-functional determination of arbitrary singlet and triplet excited-state potential energy surfaces: Application to the water molecule

Journal of Chemical Physics

Volumn 113, Issue 17, 2000, Pages 7084-7096

  Cai, Zheng Li ^a   Tozer, David J ^b   Reimers, Jeffrey R ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

^b DURHAM UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

DISSOCIATION; EQUATIONS OF MOTION; MOLECULAR VIBRATIONS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; RELAXATION PROCESSES; SURFACE CHEMISTRY; WATER;

ENERGY CONVERGENCE SETS; VERTICAL EXCITATION ENERGIES;

MOLECULAR DYNAMICS;

EID: 0034319445     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1312826     Document Type: Article

References (101)

1. R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996).
2. R. Bauernschmitt, M. Haser, O. Treutler, and R. Ahlrichs, Chem. Phys. Lett. 264, 573 (1997).
3. K. W. Wiberg, R. E. Stratmann, and M. J. Frisch, Chem. Phys. Lett. 297, 60 (1998).
4. R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 109, 8218 (1998).
5. S. J. A. van Gisbergen, F. Kootstra, P. R. T. Schipper, O. V. Gritsenko, J. G. Snijders, and E. J. Baerends, Phys. Rev. A 57, 2556 (1998).
6. M. E. Casida, C. Jamorski, C. K. Casida, and D. R. Salahub, J. Chem. Phys. 108, 4439 (1998).
7. A. Spielfiedel and N. C. Handy, Phys. Chem. Chem. Phys. 1, 2383 (1999).
8. O. V. Gritsenko, P. R. T. Schipper, and E. J. Baerends, Chem. Phys. Lett. 302, 199 (1999).
9. M. E. Casida, K. C. Casida, and D. R. Salahub, Int. J. Quantum Chem. 70, 933 (1998).
10. D. J. Tozer and N. C. Handy, J. Chem. Phys. 109, 10180 (1998).
11. D. J. Tozer, R. D. Amos, N. C. Handy, B. O. Roos, and L. Serrano-Andrés, Mol. Phys. 97, 859 (1999).
12. C. V. Caille and R. D. Amos, Chem. Phys. Lett. 308, 249 (1999).
13. C. Jamorski, M. E. Casida, and D. R. Salahab, J. Chem. Phys. 104, 5134 (1996).
14. S. Hirata and M. Head-Gordon, Chem. Phys. Lett. 301, 375 (1999).
15. Z.-L. Cai and J. R. Reimers, J. Chem. Phys. 112, 527 (2000).
16. T. Ziegler, A. Rauk, and B. J. Baerends, Theor. Chim. Acta 43, 261 (1977).
17. U. von Barth, Phys. Rev. A 20, 1693 (1979).
18. C. Daul, E. J. Baerends, and P. Vernooijs, Inorg. Chem. 33, 3538 (1994).
19. K. C. Hass, W. F. Schneider, C. M. Estévez, and R. D. Bach, Chem. Phys. Lett. 263, 414 (1996).
20. C. J. Cramer, F. J. Dulles, D. J. Giesen, and J. Almlöf, Chem. Phys. Lett. 245, 165 (1995).
21. C.-H. Hu and D. P. Chong, Chem. Phys. Lett. 262, 719 (1996).
22. I. Frank, J. Hutter, D. Marx, and M. Parrinello, J. Chem. Phys. 108, 4060 (1998).
23. E. K. U. Gross, L. N. Olivera, and W. Kohn, Phys. Rev. A 37, 2805 (1988).
24. E. S. Kryachko and E. V. Ludena, Energy Density Functional Theory of Many-Electron Systems (Kluwer, Dordrecht, 1990).
25. T. Koga, J. Chem. Phys. 95, 4306 (1991).
26. M. Warken, Chem. Phys. Lett. 237, 256 (1995).
27. G. Gardet, F. Rogemond, and H. Chermette, Theor. Chim. Acta 91, 249 (1995).
28. A. Nagy, J. Phys. B 29, 389 (1996).
29. A. Nagy, Int. J. Quantum Chem. 98, 681 (1998).
30. C. Filippi, C. J. Umrigar, and X. Gonze, J. Chem. Phys. 107, 9994 (1997).
31. A. Görling, Phys. Rev. A 54, 3912 (1996).
32. A. Savin, C. J. Umrigar, and X. Gonze, in Electronic Density Functional Theory: Recent Progress and New Directions, edited by J. F. Dobson, G. Vignale, and M. P. Das (Plenum, New York, 1997).
33. A. C. Stückl, C. A. Daul, and H. U. Güdel, Int. J. Quantum Chem. 61, 579 (1997).
34. P. K. Chattaraj, S. K. Ghosh, S. Liu, and R. G. Parr, Int J. Quantum Chem. 60, 535 (1996).
35. A. B. J. Parusel, G. Köhler, and S. Grimme, J. Phys. Chem. A 102, 6297 (1998).
36. W. Liu, M. Dolg, and L. Li, J. Chem. Phys. 108, 2886 (1998).
37. G. Fronzoni, M. Stener, P. Decleva, and G. De Alti, Chem. Phys. 232, 9 (1998).
38. I. Andrejkovics and A. Nagy, Chem. Phys. Lett. 296, 489 (1998).
39. O. Gunnarsson and B. I. Lundqvist, Phys. Rev. B 13, 4274 (1976).
40. P. Weber and J. R. Reimers, J. Phys. Chem. A 103, 9821 (1999).
41. P. Weber and J. R. Reimers, J. Phys. Chem. A 103, 9830 (1999).
42. Z.-L. Cai and J. R. Reimers, J. Phys. Chem. A (to be published).
43. G. B. Bacskay, J. R. Reimers, and S. Nordholm, J. Chem. Educ. 74, 1494 (1997).
44. C. Daul, Int. J. Quantum Chem. 52, 867 (1994).
45. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
46. F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 109, 6264 (1998).
47. D. J. Tozer, J. Chem. Phys. 112, 3507 (2000).
48. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 82, 5053 (1985).
49. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985).
50. H.-J. Werner and P. J. Knowles, J. Chem. Phys. 89, 5803 (1988).
51. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 145, 514 (1988).
52. E. R. Davidson, Int. J. Quantum Chem. 8, 61 (1974).
53. J. F. Stanton and R. J. Bartlett, J. Chem. Phys. 98, 7029 (1993).
54. G. D. Purvis III and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
55. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
56. T.-S. Ho, T. Hollebeek, and H. Rabitz, J. Chem. Phys. 105, 10472 (1996).
57. A. J. Dobbyn and P. J. Knowles, Mol. Phys. 91, 1107 (1997).
58. K. Drukker and G. C. Schatz, J. Chem. Phys. 111, 2451 (1999).
59. R. Ahlrichs et al., TURBOMOLE (Quantum Chemistry Group, University of Karlsruhe, 1997) Version 4.
60. M. J. Frisch et al., OAUSSIAN 98 (Gaussian, Pittsburgh, PA, 1998).
61. R. D. Amos et al., CADPAC: The Cambridge Analytic Derivative Package Issue 6.5 (Cambridge University, Cambridge, 2000).
62. C. V. Caillie and R. D. Amos, Chem. Phys. Lett. 317, 159 (2000).
63. T. H. Dunning, Jr. and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992).
64. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 100, 2975 (1994).
65. M. J. Allen and D. J. Tozer, J. Chem. Phys. 113, 5185 (2000).
66. J. F. Stanton et al., ACES II is a product of the Quantum Theory Project, University of Florida.
67. H.-J. Werner et al., MOLPRO-97 (University of Birmingham, Birmingham, UK, 1997).
68. N. Vaval and S. Pal, Chem. Phys. Lett. 300, 125 (1999).
69. F. Schneider, F. Di Giacomo, and F. A. Gianturbo, J. Chem. Phys. 104, 5153 (1996).
70. J. A. Pople, J. S. Binkley, and R. Seeger, Int. J. Quantum Chem., Symp. 10, 1 (1976).
71. P. R. Taylor, in Lecture Notes in Quantum Chemistry II, edited by B. O. Roos (Springer, Berlin, 1994), p. 125.
72. M. E. Casida, F. Gutierrez, J. Guan, F.-X. Gadea, D. Salahab, and J.-P. Daudey, J. Chem. Phys. 113, 7062 (2000), this issue.
73. S. Suba and M. A. Whitehead, in Recent Advances in Density-Functional Methods, Part I, edited by D. Chong (World Scientific, New Jersey, 1995), p. 53.
74. M. A. Whitehead, in Recent Advances in Density-Functional Methods, Part 2, edited by D. Chong (World Scientific, New Jersey, 1997) p. 229.
75. G. Durant and X. Chapuisat, Chem. Phys. 96, 381 (1985).
76. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
77. J. C. Slater, Quantum Theory of Molecules and Solids Vol. 4: The Self-Consistent Field for Molecules and Solids (McGraw Hill, New York, 1974).
78. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
79. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
80. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
81. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999).
82. J. P. Perdew, W. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
83. H. L. Schmider and A. D. Becke, J. Chem. Phys. 108, 9624 (1998).
84. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
85. G. Schulz, J. Chem. Phys. 33, 1661 (1960).
86. F. W. E. Knoop, H. H. Brongersma, and C. J. Oosterhoff, Chem. Phys. Lett. 13, 20 (1972).
87. A. Chutjian, S. Trajmer, and R. I. Hall, J. Chem. Phys. 63, 892 (1975).
88. M. N. Ashfold, J. M. Bayley, and R. N. Dixon, Can. J. Phys. 62, 1806 (1984).
89. G. Theodorakopolous, I. D. Petsalakis, R. J. Buenker, and S. D. Peyerimhoff, Chem. Phys. Lett. 105, 253 (1984).
90. G. Theodorakopolous, I. D. Petsalakis, and R. J. Buenker, Chem. Phys. 96, 217 (1985).
91. R. Dueren, R. Heumann, B. Hess, U. Meier, and S. D. Peyerimhoff, MPI fuer Stroemungsforschung Report 14 (1989).
92. M. Warken, J. Chem. Phys. 103, 5554 (1995).
93. M. Urban and A. J. Sadlej, Theor. Chim. Acta 78, 189 (1990).
94. O. N. Ventura, Z. Latajka, H. Ratajczak, and W. J. Orville-Thomas, J. Mol. Struct.: THEOCHEM 334, 127 (1995).
95. A. Baljova and R. J. Bartlett, J. Chem. Phys. 99, 7907 (1993).
96. S. Klein, E. Kochanski, A. Strich, and A. J. Sadlej, Theor. Chim. Acta 94, 93 (1996).
97. G. Herzberg, Molecular Spectra and Structure. III. Electronic Spectra and Electronic Structure of Polyatomic Molecules (Van Nostrand, Princeton, NJ, 1966).
98. S. Bell, J. Mol. Struct. 16, 205 (1965).
99. J. W. C. Johns, Can. J. Phys. 49, 944 (1971).
100. G. Herzberg, Molecular Spectra and Structure. I. Spectra of Diatomic Molecules, 2nd ed (D. Van Nostrand, Princeton, NJ, 1965).
101. C. E. Moore, Tables of Spectra of H, C, N, and O Atoms and Ions (CRC, Boca Raton, FL, 1993).