Theoretical study of the π → π* excited states of linear polyenes: The energy gap between 11Bu+ and 21Ag- states and their character

International Journal of Quantum Chemistry

Volumn 66, Issue 2, 1998, Pages 157-175

  Nakayama, Kenichi ^a   Nakano, Haruyuki ^a   Hirao, Kimihiko ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

Excited states; Excited state energy gaps; MRMP; Multireference based perturbation theory; Polyenes

Indexed keywords

EID: 0000636141     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1998)66:2<157::AID-QUA7>3.0.CO;2-U     Document Type: Article

References (95)

1. B. S. Hudson, B. E. Kohler, and K. Schulten, in Excited States, E. C. Lin, Ed. (Academic Press, New York, 1982), Vol. 6, p. 1.
2. B. S. Hudson and B. E. Kohler, Chem. Phys. Lett. 14, 299 (1972).
3. K. Schulten and M. Karplus, Chem. Phys. Lett. 14, 305 (1972).
4. B. S. Hudson and B. E. Kohler, J. Chem. Phys. 59, 4984 (1973).
5. K. Schulten, I. Ohmine, and M. Karplus, J. Chem. Phys. 64, 4422 (1976).
6. P. Tavan and M. Karplus, J. Chem. Phys. 70, 5407 (1979).
7. A. C. Lasaga, R. J. Aerni, and M. Karplus, J. Chem. Phys. 73, 5230 (1990).
8. R. L. Swofford and W. M. McClain, J. Chem. Phys. 59, 5740 (1973).
9. G. R. Holtom and W. M. McClain, Chem. Phys. Lett. 44, 436 (1976).
10. H. L. B. Fang, R. J. Thrash, and G. E. Leroi J. Chem. Phys. 67, 3389 (1978).
11. H. L. B. Fang, R. J. Thrash, and G. E. Leroi, Chem. Phys. Lett. 57, 3389 (1978).
12. R. M. Gavin, C. Weisman, J. K. McVay, and S. A. Rice, J. Chem. Phys. 66, 522 (1978).
13. M. F. Granville, G. R. Holtom, B. E. Kohler, R. L. Christensen, and K. L. D'Amico, J. Chem. Phys. 70, 593 (1979).
14. K. L. D'Amico C. Manos, and R. L. Christensen, J. Am. Chem. Soc. 102, 1777 (1900).
15. M. F. Granville, G. R. Holtom, and B. E. Kohler, J. Chem. Phys. 72. 4671 (1980).
16. T. Itoh and B. E. Kohler, J. Phys. Chem. 91, 1760 (1987).
17. R. McDiarmid and J. P. Doering. Chem. Phys. Lett. 88, 602 (1982).
18. W. M. Flicker, O. A. Mosher, and A. Kuppermann, Chem. Phys. Lett. 45, 492 (1977).
19. J. P. Doering and R. McDiarmid, J. Chem. Phys. 73, 3617 (1980).
20. J. P. Doering and R. McDiarmid, J. Chem. Phys. 75, 2477 (1981).
21. P. M. Johnson, J. Chem. Phys. 64, 4638 (1976).
22. V. Vaida, R. E. Turner, J. L. Casey, and S. D. Colson, Chem. Phys. Lett. 54, 25 (1978).
23. A. J. Twarowski and S. Kliger, Chem. Phys. Lett. 50, 36 (1977).
24. R. P. Hosteney, T. H. Dunning, R. R. Gilman, A. Pipano, and I. Shavitt, J. Chem. Phys. 62, 4764 (1975).
25. R. J. Buenker, S.-K. Shih, and S. D. Peyerimhoff, Chem. Phys. Lett. 44, 385 (1976).
26. L. E. McMurchie and E. R. Davidson, J. Chem. Phys. 66, 2959 (1977).
27. B. R. Brooks and H. F. Schaefer, J. Chem. Phys. 68, 4839, (1978).
28. R. J. Buenker, S.-K. Shih, and S. D. Peyerimhoff, Chem. Phys. 36, 97 (1979).
29. C. Petrongolo, R. J. Buenker, and S. D. Peyerimhoff, J. Chem. Phys. 76, 3655 (1982).
30. O. Kitao and H. Nakatsuji, Chem. Phys. Lett. 143, 528 (1988).
31. R. J. Cave, J. Chem. Phys. 92, 2450 (1990).
32. L. Serrano-Andres, M. Merchan, I. Nebot-Gil, R. Lindh, and B. O. Roos, J. Chem. Phys. 98, 3151 (1993).
33. R. J. Cave and E. R. Davidson, J. Phys. Chem. 91, 4481 (1987).
34. R. J. Cave and E. R. Davidson, Chem. Phys. Lett. 148, 190 (1988).
35. R. L. Graham and K. Freed, J. Chem. Phys. 96, 1304 (1992).
36. L. Serrano-Andres, J. Sanchez-Marin, and I. Nebot-Gil, J. Chem. Phys. 97, 7499 (1992).
37. M. A. Nascimento and W. A. Goddard, Chem. Phys. 36, 147 (1979).
38. M. A. Nascimento and W. A. Goddard, Chem. Phys. Lett. 60, 197 (1979); Ibid., Chem. Phys. 53, 265 (1980).
39. M. A. Nascimento and W. A. Goddard, Chem. Phys. Lett. 60, 197 (1979); Ibid., Chem. Phys. 53, 265 (1980).
40. R. J. Cave and E. R. Davidson, J. Phys. Chem. 92, 614 (1988).
41. M. Said, D. Maynau, and J. P. Malrieu, J. Am. Chem. Soc. 106, 580 (1984).
42. R. J. Cave and E. R. Davidson, J. Chem. Phys. 92, 2173 (1988).
43. L. Serrano-Andres, R. Lindh, B. O. Roos, and M. Merchan, J. Phys. Chem. 97, 9360 (1993).
44. (a) K. Hirao, Chem. Phys. Lett. 190, 374 (1992);
45. (b) Ibid. 196, 397 (1992);
46. (c) Ibid. 201, 59 (1993);
47. (d) Ibid., Int J. Quantum Chem. S26, 517 (1992).
48. T. Hashimoto, H. Nikano, and K. Hirao, J. Chem. Phys. 104, 6244 (1996).
49. (a) P. E. Siegbahn, A. Heiberg, B. O. Roos, and B. Levy, Phys. Scr. 21, 323 (1980);
50. (b) B. O. Roos, P. R. Taylor, and P. E. Siegbahn, Chem. Phys. 48, 157 (1980);
51. (c) B. O. Roos, Int. J. Quantum Chem. S14, 175 (1980).
52. H. C. Allen and E. K. Plyler, J. Am. Chem. Soc. 80, 2673 (1958).
53. G. Herzberg, Electron Spectra of Polyatomic Molecules (Van Nostrand, Princeton, NJ, 1966).
54. W. Haugen and M. Traetteberg, Acta Chem. Scand. 20, 1726 (1966).
55. R. H. Baughman, B. E. Kohler, U. J. Levy, and C. Spangler, Syn. Met. 11, 37 (1985).
56. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
57. R. McDiarmid, Chem. Phys. Lett. 188, 423 (1992).
58. (a) O. A. Mosher, W. M. Flicker, and A. Kuppermann, Chem. Phys. Lett. 19, 332 (1973);
59. (b) Ibid., J. Chem. Phys. 59, 6502 (1973).
60. (a) A. Kuppermann, W. M. Flicker, and O. A. Mosher, Chem. Rev. 79, 77 (1979);
61. (b) Ibid., Chem. Phys. 30, 307 (1978).
62. R. McDiarmid, Chem. Phys. Lett. 34, 130 (1975).
63. R. McDiarmid, J. Chem. Phys. 64, 514 (1976).
64. K. K. Innes and R. McDiarmid, J. Chem. Phys. 68, 2007 (1978).
65. R. M. Gavin, S. Risembug, and S. A. Rice, J. Chem. Phys. 58, 3160 (1973).
66. R. M. Gavin and S. A. Rice, J. Chem. Phys, 60, 3231 (1974).
67. L. A. Heimbrook, B. E. Kohler, and I. J. Levy J. Chem. Phys. 81, 1592 (1984).
68. D. G. Leopold, R. D. Pendley, J. L. Roebber, R. J. Hemley, and V. J. Vaida, J. Chem. Phys. 81, 4218 (1984).
69. E. H. van Veen, Chem. Phys. Lett. 41, 540 (1976).
70. W. H. Flicker, O. A. Mosher, and A. Kuppermann, Chem. Phys. Lett. 36, 56 (1975).
71. N. G. Minnaard and E. Havinga, Rec. Trav. Chim. 92, 1179 (1973):
72. M. Allan, L. Neuhaus, and E. Haselbach, Helv. Chim. Acta 67, 1776 (1984).
73. R. Pariser, J. Chem. Phys. 24, 250 (1956).
74. K. Hirao, H. Nakano, K. Nakayama, and M. Dupuis, J. Chem. Phys. 105, 9227 (1996).
75. C. R. Bundle and M. B. Robin, J. Am. Chem. Soc. 92, 5550 (1970).
76. D. E. Post W. H. Hetherington, and R. Hudson, Chem. Phys. Lett. 35, 259 (1975).
77. F. W. E. Knoop and L. J. Ooterhoff, Chem. Phys. Lett. 22, 247 (1973).
78. D. H. Parker, S. J. Sheng, and M. A. El-Sayed, J. Chem. Phys. 65, 5534 (1976).
79. D. H. Parker, J. O. Berg, and M. A. El-Sayed, Chem. Phys. Lett. 56, 197 (1976).
80. T. Fujii, A. Kamata, M. Shimizu, Y. Adachi, and S. Maeda, Chem. Phys. Lett. 115, 369 (1985).
81. B. M. Pierce, J. A. Bennett, and R. R. Birge, J. Chem. Phys. 77, 6343 (1982).
82. J. R. Andrews and B. S. Hudson, Chem. Phys. Lett. 60, 380 (1979).
83. (a) D. G. Leopold, V. Vaida, and M. F. Granville, J. Chem. Phys. 81, 4210 (1984);
84. (b) D. G. Leopold, R. D. Pendley, J. L. Roebber, R. J. Hemley, and V. Vaida, J. Chem. Phys. 81, 4218 (1964).
85. R. H. Baughman, B. E. Kohler, I. J. Levy, and C. Spangler, J. Phys. Chem. 97, 9360 (1993).
86. M. Aoyagi, I. Ohmine, and B. E. Kohler, J. Phys. Chem. 94, 3922 (1990).
87. A. J. Merer and R. S. Mulliken, Chem. Rev. 69, 639 (1969).
88. W. G. Bouwman, A. C. Jones, D. Phillips, P. Thidobeau, Ch. Friel, and R. L. Christensen, J. Phys. Chem. 94, 7429 (1990).
89. R. J. Sension and B. S. Hudson, J. Chem. Phys. 90, 1377 (1989).
90. H. Petek, A. J. Bell, Y. S. Choi, K. Soshihara, B. A. Tounge, and R. L. Christensen, J. Chem. Phys, 98, 3777 (1993).
91. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles: (a) H.-J. Werner and P. J. Knowles, J. Chem. Phys. 73, 2342 (1980); (b) P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985).
92. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles: (a) H.-J. Werner and P. J. Knowles, J. Chem. Phys. 73, 2342 (1980); (b) P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985).
93. M. Dupuis, S. Chin, and A. Marquez, in Relativistic and Electron Correlation Effects in Molecules and Clusters, G. L. Malli, Ed., NATO ASI Series (Plenum Press, New York, 1992).
94. H. Nakano, J. Chem. Phys. 99, 7983 (1993); MR2D Ver. 2, H. Nakano (University of Tokyo, 1995).
95. H. Nakano, J. Chem. Phys. 99, 7983 (1993); MR2D Ver. 2, H. Nakano (University of Tokyo, 1995).