Application of the effective valence shell Hamiltonian method to accurate estimation of valence and Rydberg states oscillator strengths and excitation energies for π electron systems

Journal of Chemical Physics

Volumn 106, Issue 22, 1997, Pages 9252-9264

  Chaudhuri, Rajat K ^a   Mudholkar, Anil ^a   Freed, Karl F ^a   Martin, Charles H ^b   Sun, Hosung ^c  

^a UNIVERSITY OF CHICAGO   (United States)

^b SYRACUSE UNIVERSITY   (United States)

^c Pusan National University   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001637949     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474026     Document Type: Article

References (113)

1. K. Wolinski and P. Pulay, J. Chem. Phys. 90, 3647 (1989).
2. K. Anderson, P. A. Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. 94, 5483 (1990).
3. K. Anderson, P. A. Malmqvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992).
4. H. Nakatsuji, Chem. Phys. Lett. 59, 362 (1978); 67, 329, 334 (1979).
5. H. Nakatsuji, Chem. Phys. Lett. 59, 362 (1978); 67, 329, 334 (1979).
6. A. W. Kanlzer, H. Sun, and K. F. Freed, Int. J. Quantum Chem. 39, 269 (1991).
7. H. Sun and K. F. Freed, J. Chem. Phys. 88, 2659 (1988).
8. J. K. Park and H. Sun, Chem. Phys. Lett. 195, 469 (1992).
9. J. P. Finley and K. F. Freed, J. Chem. Phys. 102, 1302 (1995).
10. J. E. Stevens, K. F. Freed, F. Arendt, and R. L. Graham, J. Chem. Phys. 101, 4832 (1994).
11. J. E. Stevens, R. K. Chaudhuri, and K. F. Freed, J. Chem. Phys. 105, 8754 (1996).
12. K. F. Freed and M. G. Sheppard, J. Phys. Chem. 86, 2130 (1982).
13. S. Iwata and K. F. Freed, J. Chem. Phys. 65, 1071 (1976).
14. S. Iwata and K. F. Freed, J. Chem. Phys. 66, 1765 (1977).
15. H. Sun, K. F. Freed, M. Herman, and D. L. Yeager, J. Chem. Phys. 72, 4158 (1980).
16. M. G. Sheppard and K. F. Freed, J. Chem. Phys. 72, 4525, 4570 (1981).
17. J. P. Finley, R. K. Chaudhuri, and K. F. Freed, J. Chem. Phys. 103, 4990 (1995).
18. J. P. Finley, R. K. Chaudhuri, and K. F. Freed, Phys. Rev. A 54, 343 (1996).
19. R. K. Chaudhuri, J. P. Finley, and K. F. Freed (to be published).
20. E. Hückel, Z. Phys. 70, 206 (1931); 72, 310 (1931); 76, 628 (1932).
21. E. Hückel, Z. Phys. 70, 206 (1931); 72, 310 (1931); 76, 628 (1932).
22. E. Hückel, Z. Phys. 70, 206 (1931); 72, 310 (1931); 76, 628 (1932).
23. R. Pariser and R. G. Parr, J. Chem. Phys. 21, 466, 767 (1953).
24. J. A. Pople, Tran. Faraday Soc. 49, 1375 (1953).
25. R. Parr, The Quantum Theory of Molecular Electronic Structure (Benjamin, New York, 1963), and references therein.
26. K. F. Freed, Semiemperical Methods of Molecular Electronic Structure Calculations, in Modem Theoretical Chemistry, edited by G. A. Segal (Plenum, New York, 1977).
27. K. F. Freed, J. Chem. Phys. 60, 1765 (1974).
28. K. F. Freed, Acc. Chem. Res. 16, 137 (1983).
29. C. M. Martin and K. F. Freed, J. Chem. Phys. 100, 7454 (1994).
30. R. L. Graham and K. F. Freed, J. Chem. Phys. 96, 1304 (1992).
31. C. H. Martin, R. L. Graham, and K. F. Freed, J. Chem. Phys. 99, 7833 (1993).
32. C. H. Martin, R. L. Graham, and K. F. Freed, J. Phys. Chem. 98, 3467 (1994), and references therein.
33. C. H. Martin and K. F. Freed, J. Chem. Phys. 101, 5929 (1994).
34. V. Hurtubise and K. F. Freed, J. Chem. Phys. 100, 4955 (1994), and references therein.
35. B. H. Brandow, Rev. Mod. Phys. 39, 771 (1967).
36. I. Lindgren, J. Phys. B 7, 2441 (1974).
37. T. T. S. Kuo, S. Y. Lee, and K. F. Ratcliff, Nucl. Phys. A 176, 65 (1971).
38. T. Takada and K. F. Freed, J. Chem. Phys. 80, 3253, 3696 (1984).
39. G. Hose and U. Kaldor, J. Phys. B 12, 3827 (1979).
40. G. Hose and U. Kaldor, Phys. Scr. 21, 357 (1980).
41. J. P. Malrieu, P. Durand, and J. P. Daudey, J. Phys. A 18, 809 (1985).
42. M. A. Haque and D. Mukherjee, Pramana 23, 651 (1984).
43. J. B. Forseman, M. Head-Gordon, J. A. Pople, and M. J. Frisch, J. Phys. Chem. 96, 145 (1992).
44. C. Petrongolo, R. J. Buenker, and S. D. Peyerimhoff, J. Chem. Phys. 76, 3655 (1982).
45. L. E. McMurchie and E. R. Davidson, J. Chem. Phys. 67, 5613 (1977).
46. R. Lindh and B. O. Roos, Int. J. Quantum. Chem. 35, 813 (1989).
47. R. S. Mulliken, J. Chem. Phys. 67, 2488 (1977).
48. A. J. Merer and R. S. Mulliken, Chem. Rev. 69, 639 (1969).
49. D. G. Wilden and J. Comer, J. Phys. B 13, 1003 (1980).
50. R. McDiarmid, J. Phys. Chem. 84, 64 (1980).
51. A. Gedanken, N. A. Kuebler, and M. B. Robin, J. Chem. Phys. 76, 46 (1982).
52. B. A. Williams and T. A. Cool, J. Chem. Phys. 94, 6358 (1991).
53. K. E. Johnson, D. B. Johnston, and S. Libtski, J. Chem. Phys. 70, 3844 (1979).
54. R. J. Sension and B. S. Hudson, J. Chem. Phys. 90, 1377 (1989).
55. E. Veen, Chem. Phys. Lett. 41, 540 (1976).
56. 1g state place its excitation energy at 7.99 eV, in good agreement with an experimental assignment of a state at 7.80 eV with a large two-photon absorptivity. A final assignment will require highly accurate ab initio calculations for the geometry dependence of all low lying excited states and oscillator strengths. Such work is in progress.
57. J. Ryu and B. S. Hudson, Chem. Phys. Lett. 245, 448 (1995).
58. L. Serrano-Andres, M. Merchan, I. Nebat-Gil, R. Lindh, and B. O. Roos, J. Chem. Phys. 98, 3151 (1993).
59. K. B. Wiberg, C. M. Hadad, J. B. Foresman, and W. A. Chupka, J. Phys. Chem. 96, 10 756 (1992).
60. S. D. Peyerimhoff and R. J. Buenker, Theor. Chim. Acta 27, 243 (1972).
61. (a) G. Cooper, T. N. Olney, and C. E. Brion, Chem. Phys. 194 175 (1995);
62. (b) M. Zelikov and T. Watanabe, J. Opt. Soc. Am. 43 756 (1953).
63. P. A. Malmqvist, Int. J. Quantum Chem. 30, 479 (1986).
64. P. A. Malmqvist and B. O. Roos, Chem. Phys. Lett. 155, 189 (1989).
65. A. J. Sadlej, Theor. Chim. Acta 79, 123 (1991).
66. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
67. S. Y. Lee and K. F. Freed, J. Chem. Phys. 104, 3260 (1996).
68. A. Zaitsevskii and J. P. Malrieu, Chem. Phys. Lett. 250, 366 (1996).
69. O. A. Mosher, W. M. Flicker, and A. Kuppermann, J. Chem. Phys. 59, 6502 (1973).
70. R. McDiarmid, Chem. Phys. Lett. 34, 130 (1975).
71. R. R. Chadwick, D. P. Gerrity, and B. S. Hudson, Chem. Phys. Lett. 115, 24 (1985).
72. J. P. Doering, J. Chem. Phys. 70, 3902 (1979).
73. J. P. Doering and R. McDiarmid, J. Chem. Phys. 73, 3617 (1980); 75, 2477 (1981).
74. J. P. Doering and R. McDiarmid, J. Chem. Phys. 73, 3617 (1980); 75, 2477 (1981).
75. L. C. Jones and L. W. Taylor, Ann. Chem. 27, 228 (1955).
76. Detailed reference on experimental works are available in Ref. 58.
77. R. J. Buenker and J. L. Whitten, J. Chem. Phys. 49, 5381 (1968).
78. S. Shih, R. J. Buenker, and S. D. Peyerimhoff, Chem. Phys. Lett. 16, 244 (1972).
79. M. A. Nascimento and W. A. Goddard, Chem. Phys. 36, 147 (1979); 53, 251 (1980).
80. M. A. Nascimento and W. A. Goddard, Chem. Phys. 36, 147 (1979); 53, 251 (1980).
81. J. P. Malrieu, I. Nebot-Gil, and J. Sanchez-Marin, Pure Appl. Chem. 56, 1241 (1984).
82. L. Serrano-Andres, J. Sanchez-Marin, and I. Nebot-Gil, J. Chem. Phys. 97, 7499 (1992).
83. O. Kitao and H. Nakatsuji, Chem. Phys. Lett. 143, 528 (1988).
84. R. J. Cave and E. R. Davidson, J. Phys. Chem. 91, 4481 (1987).
85. V. Bonacic-Koutecky, M. Perisco, D. Dohnert, and A. Sevin, J. Am. Chem. Soc. 104, 6900 (1982).
86. M. Aoyagi, Y. Osamura, and S. Iwata, J. Chem. Phys. 83, 1140 (1985).
87. T. H. Dunning, J. Chem. Phys. 55, 716 (1971).
88. A. Zaitsevskii and J. P. Malrieu, Int. J. Quantum Chem. 55, 117 (1995).
89. C. E. Bundle and M. B. Robin, J. Am. Chem. Soc. 92, 5550 (1970).
90. R. K. Chaudhuri and K. F. Freed (to be published).
91. O. Kitao and H. Nakatsuji, J. Chem. Phys. 87, 1169 (1987).
92. B. O. Roos, K. Anderson, and M. P. Fulscher, Chem. Phys. Lett. 191, 5 (1992).
93. T. Hashomoto, H. Nakano, and K. Hirao, J. Chem. Phys. 104, 6244 (1996).
94. E. N. Lassetre, A. Skerbele, M. A. Dilon, and K. J. Ross, J. Chem. Phys. 48, 5066 (1968).
95. N. Nakashima, H. Inoue, M. Sumitani, and K. Yoshihara, J. Chem. Phys 73, 5976 (1980).
96. J. P. Doering, J. Chem. Phys. 51, 2866 (1969).
97. R. Astier and Y. H. Meyer, Chem. Phys. Lett. 3, 399 (1969).
98. T. H. Dunning, J. Chem. Phys. 53, 2823 (1970).
99. W. J. Potts, J. Chem. Phys. 23, 73 (1955).
100. P. J. Hay and I. Shavitt, J. Chem. Phys. 60, 2865 (1974).
101. R. J. Buenker and S. D. Peyerimhoff, J. Chem. Phys. 48, 354 (1968).
102. W. T. Borden, E. R. Davidson, and P. Hart, J. Am. Chem. Soc. 100, 388 (1978).
103. B. A. Hess Jr., P. Carsky, and L. J. Schaad, J. Am. Chem. Soc. 105, 695 (1983).
104. J. A. Jafri and M. D. Newton, J. Am. Chem. Soc. 100, 5012 (1978).
105. P. Carsky, R. J. Bartlett, G. Fitzerald, J. Noga, and V. Spirko, J. Phys. Chem. 89, 3008 (1988), and references therein.
106. GAUSSIAN 92, Revision C, M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian, Inc., Pittsburgh, Pennsylvania, 1992.
107. J. Kreile, N. Munzel, A. Schweig and H. Specht, Chem. Phys. Lett. 124, 140 (1986).
108. C. H. Martin, J. Phys. Chem. 100, 14 310 (1996).
109. C. H. Martin, Chem. Phys. Lett. 257, 229 (1996).
110. R. R. Birge and C. F. Zhang, J. Chem. Phys. 92, 7178 (1990).
111. W. T. Borden and E. R. Davidson, Acc. Chem. Res. 299, 67 (1996).
112. P. M. Kozlowski and E. R. Davidson, J. Chem. Phys. 100, 3672 (1994).
113. E. R. Davidson, J. Phys. Chem. 100, 6161 (1996).