Theoretical study of the electronic spectrum of p-benzoquinone

Journal of Chemical Physics

Volumn 110, Issue 19, 1999, Pages 9536-9546

  Pou Amérigo, Rosendo ^a   Merchán, Manuela ^a   Ortí, Enrique ^a  

^a UNIVERSITY OF VALENCIA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0039056593     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.478918     Document Type: Article

References (71)

1. L. Stryer, Biochemistry (W. H. Freeman & Co., New York, 1995).
2. J. P. Klinman and D. Mu, Annu. Rev. Biochem. 63, 299 (1994).
3. J. W. Lown, Chem. Soc. Rev. 22, 165 (1993).
4. V. Khodorkovsky and J. Y. Becker, in Organic Conductors, edited by J.-P. Farges (Marcel Dekker, New York, 1994), p. 75.
5. L. Light, Z. Phys. Chem., Stoechiom. Verwandtschaftsl. 122, 414 (1926). During the first three decades of this century, earlier qualitative studies of the electronic spectrum of p-benzoquinone were also reported. Details can be found in this reference.
6. T. Itoh, Chem. Rev. 95, 2351 (1995).
7. N. J. Bunce, J. E. Ridley, and M. C. Zerner, Theor. Chim. Acta 45, 283 (1977).
8. J. M. Hollas, Spectrochim. Acta 20, 1563 (1964).
9. H. P. Trommsdorff, J. Chem. Phys. 56, 5358 (1972).
10. M. H. Wood, Theor. Chim. Acta 36, 345 (1975).
11. T.-K. Ha, Mol. Phys. 49, 1471 (1983).
12. R. L. Martin, J. Chem. Phys. 74, 1852 (1981).
13. R. L. Martin and W. R. Wadt, J. Phys. Chem. 86, 2382 (1982).
14. J. R. Ball and C. Thomson, Theor. Chim. Acta 74, 195 (1988).
15. P. Mohandas and S. Umapathy, J. Phys. Chem. A 101, 4449 (1997).
16. L. A. Eriksson, F. Himo, P. E. M. Siegbahn, and G. T. Babcock, J. Phys. Chem. A 101, 9496 (1997).
17. K. Andersson, P.-Å Malmqvist, B. O. Roos, A. J. Sadlej, and K. Wolinski, J. Phys. Chem. 94, 5483 (1990).
18. K. Andersson, P.-Å Malmqvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992).
19. K. Andersson and B. O. Roos, in Advanced Series in Physical Chemistry; Modern Electron Structure Theory, edited by R. Yarkony (World Scientific, Singapore, 1995), Vol. 2, part I, p. 55.
20. B. O. Roos, M. P. Fülscher, P.-Å. Malmqvist, M. Merchán, and L. Serrano-Andrés, in Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, edited by S. R. Langhoff (Kluwer Academic, Dordrecht, The Netherlands, 1995), p. 357.
21. B. O. Roos, K. Andersson, M. P. Fülscher, P.-Å. Malmqvist, L. Serrano-Andrés, K. Pierloot, and M. Merchán, in Advances in Chemical Physics; New Methods in Computational Quantum Mechanics, edited by I. Prigogine and S. A. Rice (John Wiley & Sons, New York, 1996), Vol. XCIII, p. 219.
22. M. Merchán, L. Serrano-Andrés, M. P. Fülscher, and B. O. Roos, in Recent Advances in Multireference Theory, edited by K. Hirao (World Scientific, Amsterdam, 1998).
23. B. O. Roos, in Advances in Chemical Physics; Ab Initio Methods in Quantum Chemistry - II, edited by K. P. Lawley (John Wiley & Sons, Chichester, England, 1987), Chap. 69, p. 399.
24. K. Hagen and K. Hedberg, J. Chem. Phys. 59, 158 (1973).
25. P.-O. Widmark, P.-Å Malmqvist, and B. O. Roos, Theor. Chim. Acta 77, 291 (1990).
26. M. Merchán and B. O. Roos, Theor. Chim. Acta 92, 227 (1995).
27. M. Merchán, B. O. Roos, R. McDiarmid, and X. Xing, J. Chem. Phys. 104, 1791 (1996).
28. P.-Å Malmqvist, Int. J. Quantum Chem. 30, 479 (1986).
29. P. A. Malmqvist and B. O. Roos, Chem. Phys. Lett. 155, 189 (1989).
30. MOLCAS, Version 4.0, K. Andersson, M. R. A. Blomberg, M. P. Fülscher, G. Karlstöm, R. Lindh, P.-Å. Malmqvist, P. Neogrády, J. Olsen, B. O. Roos, A. J. Sadlej, M. Schütz, L. Seijo, L. Serrano-Andrés, P. E. M. Siegbahn, and P.-O. Widmark, University of Lund, 1997.
31. R. M. Stevens, E. Switkes, E. A. Laws, and W. N. Libscomb, J. Am. Chem. Soc. 93, 2603 (1971).
32. G. Dallinga and L. H. Toneman, J. Mol. Struct. 1, 117 (1967).
33. H. Oberhammer and S. H. Bauer, J. Am. Chem. Soc. 91, 10 (1969).
34. R. Nelson and L. Pierce, J. Mol. Spectrosc. 18, 344 (1965).
35. L. Serrano-Andrés, R. Lindh, B. O. Roos, and M. Merchán, J. Phys. Chem. 97, 9360 (1993).
36. V. Molina, M. Merchan, and B. O. Roos, J. Phys. Chem. A 101, 3478 (1997).
37. R. Liu, X. Zhou, and P. Pulay, J. Phys. Chem. 96, 4255 (1992).
38. S. E. Boesch and R. A. Wheeler, J. Phys. Chem. 99, 8125 (1995).
39. M. Nonella and P. Tavan, Chem. Phys. 199, 19 (1995).
40. C.-G. Zhan and S. Iwata, Chem. Phys. 230, 45 (1998).
41. Y. Yamakita and M. Tasumi, J. Phys. Chem. 99, 8524 (1995).
42. X. Zhao, H. Imahori, C.-G. Zhan, Y. Mizutani, Y. Sakata, and T. Kitagawa, Chem. Phys. Lett. 262, 643 (1996).
43. Y. H. Mariam and L. Chantranupong, J. Comput.-Aided Mol. Design 11, 345 (1997).
44. M. Braga and S. Larsson, Chem. Phys. 162, 369 (1992), and references cited therein.
45. L. Åsbrink, G. Bieri, C. Fridh, E. Lindholm, and D. P. Chong, Chem. Phys. 43, 189 (1979).
46. P. Brint, J.-P. Connerade, P. Tsekeris, A. Bolovinos, and A. Baig, J. Chem. Soc., Faraday Trans. 2 82, 367 (1986).
47. G. Ter Horst and J. Kommandeur, Chem. Phys. 44, 287 (1979).
48. J. C. D. Brand and T. H. Goodwin, Trans. Faraday Soc. 53, 295 (1957).
49. T. Anno, A. Sado, and I. Matubara, J. Chem. Phys. 26, 967 (1957).
50. R. K. Asundi and R. S. Singh, Nature (London) 176, 1223 (1955).
51. T. Anno and A. Sado, J. Chem. Phys. 32, 1602 (1960).
52. J. W. Sidman, J. Am. Chem. Soc. 78, 2363 (1956).
53. J. W. Sidman, J. Chem. Phys. 27, 820 (1957).
54. H. P. Trommsdorff, Chem. Phys. Lett. 10, 176 (1971).
55. T. M. Dunn and A. H. Francis, J. Mol. Spectrosc. 50, 14 (1974).
56. J. Goodman and L. E. Brus, J. Chem. Phys. 69, 1604 (1978).
57. L. E. Orgel, Trans. Faraday Soc. 52, 1172 (1956).
58. M. F. Merienne-Lafore and H. P. Trommsdorff, J. Chem. Phys. 64, 3791 (1976).
59. R. W. Bigelow, J. Chem. Phys. 68, 5086 (1978).
60. M. Merchan, L. Serrano-Andrés, L. S. Slater, B. O. Roos, and R. McDiarmid, J. Phys. Chem. A (in press).
61. R. McDiarmid and J. P. Doering, J. Chem. Phys. 75, 2687 (1981).
62. P. Brint, P. Tsekeris, A. Bolovinos, and C. Kosmidis, J. Chem. Soc., Faraday Trans. 2 85, 177 (1989).
63. W. H. Eberhardt and H. Renner, J. Mol. Spectrosc. 6, 483 (1961).
64. H. P. Trommsdorff, Chem. Phys. Lett. 1, 214 (1967).
65. J. M. Hollas and L. Goodman, J. Chem. Phys. 43, 760 (1965).
66. M. Koyanagi, Y. Kogo, and Y. Kanda, J. Mol. Spectrosc. 34, 450 (1970).
67. H. Veenvliet and D. A. Wiersma, Chem. Phys. Lett. 22, 87 (1973).
68. A. I. Attia, B. H. Loo, and A. H. Francis, Chem. Phys. Lett. 22, 537 (1973).
69. S. J. Hunter, H. Parker, and A. H. Francis, J. Chem. Phys. 61, 1390 (1974).
70. H. Veenvliet and D. A. Wiersma, J. Chem. Phys. 60, 704 (1974).
71. M. Koyanagi, Y. Kogo, and Y. Kanda, Mol. Phys. 20, 747 (1971).