Theoretical study of the excitation spectra of five-membered ring compounds: Cyclopentadiene, furan, and pyrrole

Journal of Chemical Physics

Volumn 104, Issue 6, 1996, Pages 2312-2320

  Nakano, Haruyuki ^a   Tsuneda, Takao ^a   Hashimoto, Tomohiro ^a   Hirao, Kimihiko ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000040112     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.470926     Document Type: Article

References (47)

1. K. Hirao, Chem. Phys. Lett. 190, 374 (1992);
2. K. Hirao, Chem. Phys. Lett. 196, 397 (1992);
3. K. Hirao, Chem. Phys. Lett. 201, 59 (1993);
4. Int. J. Quantum Chem. S26, 517 (1992);
5. K. Hirao, H. Nakano, and T. Hashimoto, Chem. Phys. Lett. 235, 430 (1995);
6. T. Tsuneda, H. Nakano, and K. Hirao, J. Chem. Phys. 103, 6520 (1995).
7. P. E. Siegbahn, A. Heiberg, B. O. Roos, and B. Levy, Phys. Scr. 21, 323 (1980);
8. B. O. Roos, P. R. Taylor, and P. E. Siegbahn, Chem. Phys. 48, 157 (1980);
9. B. O. Roos, Int. J. Quantum Chem. S14, 175 (1980).
10. H. Nakano, J. Chem. Phys. 99, 7983 (1993).
11. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
12. T. H. Dunning and P. J. Hay, in Methods of Electronic Structure Theory, edited by H. F. Schaefer (Plenum, New York, 1977), Vol. 3, p. 1.
13. H. Nakatsuji, O. Kitao, and T. Yonezawa, J. Chem. Phys. 83, 723 (1985);
14. O. Kitao, Ph.D. thesis, Kyoto University, 1988.
15. L. Serrano-Andres, M. Merchan, I. Nebot-Gil, B. O. Roos, and M. Fulscher, J. Am. Chem. Soc. 115, 6184 (1993).
16. T. Hashimoto, H. Nakano, and K. Hirao (submitted).
17. W. Pickett, E. Paddock, and E. Sackter, J. Am. Chem. Soc. 63, 1073 (1941).
18. W. C. Price and A. D. Walsh, Proc. R. Soc. London, Ser. A 179, 201 (1941).
19. P. J. Derrick, L. Asbrink, O. Edqvist, B. O. Jonsson, and E. Lindholm, Int. J. Mass Spectrom. Ion Phys. 6, 203 (1971).
20. R. P. Frueholz, W. M. Flicker, O. A. Mosher, and A. Kuppermann, J. Chem. Phys. 70, 2003 (1979).
21. R. McDiarmid, A. Sabljic, and J. P. Doering, J. Chem. Phys. 83, 2147 (1985).
22. R. McDiarmid and A. Sabljic, J. Phys. Chem. 95, 6455 (1991).
23. A. Sabljic, R. McDiarmid, and A. Gedanken, J. Phys. Chem. 96, 2442 (1992).
24. R. S. Mulliken, J. Chem. Phys. 7, 121 (1939).
25. M. Z. Zgierski and F. Zerbetto, J. Chem. Phys. 99, 3721 (1993).
26. L. W. Pickett, J. Chem. Phys. 8, 293 (1940).
27. L. W. Pickett, N. J. Hoeflich, and T. C. Liu, J. Am. Chem. Soc. 73, 4865 (1951).
28. K. Watanabe and T. Nakayama, J. Chem. Phys. 29, 48 (1958).
29. G. Horvath and A. I. Kiss, Spectrbchim. Acta 23A, 921 (1967).
30. P. J. Derrick, L. Asbrink, O. Edqvist, B. O. Jonsson, and E. Lindholm, Int. J. Mass Spectrom. Ion Phys. 6, 161 (1971).
31. M. B. Robin, in Higher Excited States of Polyatomic Molecules (Academic, New York, 1975), Vol. 2.
32. W. M. Flicker, O. A. Mosher, and A. Kuppermann, Chem. Phys. Lett. 38, 489 (1976).
33. W. M. Flicker, O. A. Mosher, and A. Kuppermann, J. Chem. Phys. 64, 1315 (1976).
34. E. H. Van Veen, Chem. Phys. Lett. 41, 535 (1976).
35. C. D. Cooper, A. D. Williamson, J. C. Miller, and N. Compton, J. Chem. Phys. 73, 1527 (1980).
36. J. L. Roebber, D. P. Gerrity, R. Hemley, and V. Vaida, Chem. Phys. Lett. 75, 104 (1980).
37. L. W. Pickett, M. E. Corning, G. M. Wieder, D. A. Semenow, and J. M. Buckley, J. Am. Chem. Soc. 75, 1618 (1953).
38. P. A. Mullen and M. K. Orloff, J. Chem. Phys. 51, 2276 (1969).
39. P. J. Derrick, L. Asbrink, O. Edqvist, B. O. Jonsson, and E. Lindholm, Int. J. Mass Spectrom. Ion Phys. 6, 191 (1971).
40. M. Bavia, F. Bertinelli, C. Taliani, and C. Zauli, Mol. Phys. 31, 479 (1976).
41. W. Butscher and K. H. Thunemann, Chem. Phys. Lett. 57, 224 (1978).
42. D. C. Rawlings and E. R. Davidson, Chem. Phys. Lett. 98, 424 (1983).
43. K. Tanaka, T. Nomura, T. Noro, T. Takada, H. Kashiwagi, F. Sasaki, and K. Ohno, J. Chem. Phys. 67, 5738 (1977).
44. M. Dupuis, S. Chin, and A. Marquez, in Relativistic and Electron Correlation Effects in Molecules and Clusters, NATO ASI Series, edited by G. L. Malli Editor (Plenum, New York, 1992).
45. MOLPRO is a package of ab initio programs written by H.-J. Werner and P. J. Knowles; H.-J. Werner and P. J. Knowles, J. Chem. Phys. 73, 2342 (1980);
46. P. J. Knowles and H.-J. Werner, Chem. Phys. Lett. 115, 259 (1985).
47. MR2D Version 2, H. Nakano, University of Tokyo, 1995.