The spin-flip approach within time-dependent density functional theory: Theory and applications to diradicals

Journal of Chemical Physics

Volumn 118, Issue 11, 2003, Pages 4807-4818

  Shao, Yihan ^a   Head Gordon, Martin ^a   Krylov, Anna I ^b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CARRIER CONCENTRATION; ELECTRONIC STRUCTURE; ELECTRONS; EQUATIONS OF MOTION; FREE RADICALS; GROUND STATE; HAMILTONIANS; MATHEMATICAL MODELS; MATRIX ALGEBRA; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION;

DIRADICALS; SPIN-FLIP APPROACH; TAMM-DANCOFF APPROXIMATION; TIME-DEPENDENT DENSITY FUNCTIONAL THEORY;

QUANTUM THEORY;

EID: 0037444645     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1545679     Document Type: Article

References (91)

1. T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic Structure Theory (Wiley, New York, 2000).
2. B. O. Roos, P. R. Taylor, and P. E. M. Siegbahn, Chem. Phys. 48, 157 (1980).
3. M. W. Schmidt and M. S. Gordon, Annu. Rev. Phys. Chem. 49, 233 (1998).
4. Recent Advances in Multireference Methods, edited by K. Hirao (World Scientific, Singapore, 1999).
5. A. I. Krylov, C. D. Sherrill, E. F. C. Byrd, and M. Head-Gordon, J. Chem. Phys. 109, 10669 (1998).
6. S. R. Gwaltney, C. D. Sherrill, M. Head-Gordon, and A. I. Krylov, J. Chem. Phys. 113, 3548 (2000).
7. A. I. Krylov, C. D. Sherrill, and M. Head-Gordon, J. Chem. Phys. 113, 6509 (2000).
8. T. van Voorhis and M. Head-Gordon, Chem. Phys. Lett. 330, 585 (2000).
9. S. R. Gwaltney, E. F. C. Byrd, T. van Voorhis, and M. Head-Gordon, Chem. Phys. Lett. 353, 359 (2002).
10. 3 radical revisited: A theoretical investigation of potential energy surfaces and conical intersections," in ACS Conference Proceedings, 2001 (in press).
11. A. I. Krylov, Chem. Phys. Lett. 338, 375 (2001).
12. A. I. Krylov, Chem. Phys. Lett. 350, 522 (2001).
13. A. I. Krylov and C.D. Sherrill, J. Chem. Phys. 116, 3194 (2002).
14. L. V. Slipchenko and A.I. Krylov, J. Chem. Phys. 117, 3694 (2002).
15. L. Salem and C. Rowland, Angew. Chem. Int. Ed. Engl. 11, 92 (1972).
16. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
17. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
18. R. G. Parr and W. Yang, Density-functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
19. E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997 (1984).
20. M. Petersilka, U. J. Grossman, and E. K. U. Gross, Phys. Rev. Lett. 76, 1212 (1996).
21. M. E. Casida, Three-Dependent Density Functional Response Theory for Molecules (World Scientific, Singapore, 1995), Chap. 5.
22. R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996).
23. R. Bauernschmitt, M. Häser, O. Treutler, and R. Ahlrichs, Chem. Phys. Lett. 264, 573 (1997).
24. S. Hirata and M. Head-Gordon, Chem. Phys. Lett. 302, 375 (1999).
25. S. Hirata and M. Head-Gordon, Chem. Phys. Lett. 314, 291 (1999).
26. J. C. Slater, Quantum Theory of Molecules and Solids: Vol. 4: The Self-Consistent Field for Molecules and Solids (McGraw-Hill, New York, 1974).
27. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58 1200 (1980).
28. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
29. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
30. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
31. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).
32. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
33. N. C. Handy and A. J. Cohen, J. Chem. Phys. 116, 5411 (2002).
34. J. Gräfenstein, E. Kraka, and D. Cremer, Phys. Chem. Chem. Phys. 2, 2091 (2000).
35. O. V. Gritsenko, P. R. T. Schipper, and E. J. Bearends, J. Chem. Phys. 107, 5007 (1997).
36. D. Cremer, Mol. Phys. 99, 1899 (2001).
37. R. Pollet, A. Savin, T. Leininger, and H. Stoll, J. Chem. Phys. 116, 1250 (2002).
38. J. M. L. Martin, Mol. Phys. 86, 1437 (1995).
39. C. J. Cramer, F. J. Dulles, D. J. Giesen, and J. Almlöf, Chem. Phys. Lett. 245, 165 (1995).
40. J. Gräfenstein, E. Kraka, and D. Cremer, Chem. Phys. Lett. 288, 593 (1998).
41. E. K. U. Gross, L. N. Oliveira, and W. Kohn, Phys. Rev. A 37, 2809 (1998).
42. M. Filatov and S. Shaik, J. Phys. Chem. A 104, 6628 (2000).
43. S. P. de Visser, M. Filatov, and S. Shaik, Phys. Chem. Chem. Phys. 2, 5046 (2000).
44. B. I. Dunlap and W. N. Mei, J. Chem. Phys. 78, 4997 (1983).
45. F. W. Averill and G. S. Painter, Phys. Rev. B 46, 2498 (1992).
46. S. G. Wang and W. H. E. Schwarz, J. Chem. Phys. 105, 4641 (1996).
47. E. Kraka, Chem. Phys. 61, 149 (1992)
48. J. Gräfenstein and D. Cremer, Chem. Phys. Lett. 316, 569 (2000).
49. N. O. J. Malcolm and J. J. W. McDouall, J. Phys. Chem. 100, 10131 (1996).
50. T. Leininger, H. Stoll, H.-J. Werner, and A. Savin, Chem. Phys. Lett. 275, 151 (1997).
51. B. Miehlich, H. Stoll, and A. Savin, Mol. Phys. 91, 527 (1997).
52. P. Borovski, K. D. Jordan, J. Nichols, and P. Nachtigall, Theor. Chim. Acta 99, 135 (1998).
53. S. Grimme and M. Waletzke, J. Chem. Phys. 111, 5645 (1999).
54. A. J. Sodt, T. van Voorhis, and M. Head-Gordon (unpublished).
55. I. Tamm, J. Phys. (Moscow) 9, 449 (1945).
56. S. V. Levchenko and A. I. Krylov, J. Chem. Phys. 115, 7485 (2001).
57. W. Kohn, A. D. Becke, and R. G. Parr, J. Phys. Chem. 100, 12974 (1996).
58. J. Kong, C. A. White, A. I. Krylov, et al. J. Phys. Chem. 21, 1532 (2000).
59. T. H. Dunning, J. Chem. Phys. 53, 2823 (1970).
60. P. C. Hariharan and J. A. Pople, Theor. Chim. Acta 28, 213 (1973).
61. A. I. Krylov, J. Chem. Phys. 113, 6052 (2000).
62. N. Turro, Modern Molecular Photochemistry (Benjamin/Cummings, New York, 1978).
63. Diradicals, edited by W. T. Borden (Wiley, New York, 1982).
64. V. Bonačic-Koutecký, J. Koutecký, and J. Michl, Angew. Chem. Int. Ed. Engl. 26, 170 (1987).
65. Kinetics and Spectroscopy of Carbenes and Biradicals, edited by M. S. Platz (Plenum, New York, 1990).
66. K. B. Eisenthal, R. A. Moss, and N. J. Turro, Science 225, 1439 (1984).
67. P. G. Wenthold, R. G. Squires, and W. C. Lineberger, J. Am. Chem. Soc. 120, 5279 (1998).
68. B. B. Wright and M. S. Platz, J. Am. Chem. Soc. 105, 628 (1983).
69. S. Kato, K. Morokuma, D. Feller, E. R. Davidson, and W. T. Borden, J. Am. Chem. Soc. 105, 1791 (1983).
70. A. Skancke, D. A. Hrovat, and W. T. Borden, J. Am. Chem. Soc. 120, 7079 (1998).
71. C. D. Sherrill, E. T. Seidl, and H. F. Schaefer III, J. Phys. Chem. 96, 3712 (1992).
72. J. D. Xu, D. A. Hrovat, and W. T. Borden, J. Am. Chem. Soc. 116, 5425 (1994).
73. E. Kraka and D. Cremer, Chem. Phys. Lett. 216, 333 (1993).
74. E. Kraka and D. Cremer, J. Am. Chem. Soc. 116, 4929 (1994).
75. E. Kraka, D. Cremer, G. Bucher, H. Wandel, and W. Sander, Chem. Phys. Lett. 268, 313 (1997).
76. T. D. Crawford, E. Kraka, J. F. Stanton, and D. Cremer, J. Chem. Phys. 114, 10638 (2001).
77. E. Kraka, J. Anglada, A. Hjerpe, M. Filatov, and D. Cremer, Chem. Phys. Lett. 348, 115 (2001).
78. C. F. Logan and P. Chen, J. Am. Chem. Soc. 118, 2113 (1996).
79. M. J. Schottelius and P. Chen, J. Am. Chem. Soc. 118, 4896 (1996).
80. J. Hoffner, M. J. Schottelius, D. Feichtinger, and P. Chen, J. Am. Chem. Soc. 120, 376 (1998).
81. C. J. Cramer, J. J. Nash, and R. R. Squires, Chem. Phys. Lett. 277, 311 (1997).
82. H. Jiao, P. von R. Schleyer, B. R. Beno, K. N. Houk, and R. Warmuth, Angew. Chem. Int. Ed. Engl. 36, 2761 (1997).
83. P. R. Schreiner, J. Am. Chem. Soc. 120, 4184 (1998).
84. P. R. Schreiner, J. Am. Chem. Soc. 121, 8615 (1999).
85. L. V. Moskaleva, L. K. Madden, and M. C. Lin, Phys. Chem. Chem. Phys. 1, 3967 (1999).
86. R. Lindh, A. Bernhardsson, and M. Schütz, Phys. Chem. A 103, 9913 (1999).
87. B. A. Hess, Jr., Chem. Phys. Lett. 35, 75 (352).
88. W. Sander, Acc. Chem. Res. 32, 669 (1999).
89. S. L. Buchwalter and G. L. Closs, J. Am. Chem. Soc. 97, 3857 (1975).
90. S. L. Buchwalter and G. L. Closs, J. Am. Chem. Soc. 101, 4688 (1979).
91. R. Marquardt, A. Balster, W. Sander, E. Kraka, D. Cremer, and J. G. Radziszewiski, Angew. Chem. Int. Ed. Engl. 37, 955 (1998).