SAC-CI study on the excited and ionized states of free-base porphin: Rydberg excited states and effect of polarization and Rydberg functions

Journal of Physical Chemistry A

Volumn 102, Issue 10, 1998, Pages 1843-1849

  Tokita, Y ^a,b,c   Hasegawa, J ^a   Nakatsuji, H ^a,b,d  

^a KYOTO UNIVERSITY   (Japan)

^b INSTITUTE FOR FUNDAMENTAL CHEMISTRY   (Japan)

^c DENKA COMPANY LIMITED   (Japan)

^d UNIVERSITY OF TOKYO   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001415810     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9731361     Document Type: Article

References (46)

1. Gouterman, M. The porphyrins; Dolphin, D., Ed.; Academic: New York, 1977; Vol. III.
2. Weiss, C.; Kobayashi, H.; Gouterman, M. J. Mol. Spectrosc. 1965, 16, 415.
3. Sundbom, M. Acta Chim. Scand. 1968, 22, 1317.
4. McHugh, J. A.; Gouterman, M.; Weiss, C. Theor. Chim. Acta 1972, 24, 346.
5. Sekino, H.; Kobayashi, H. J. Chem. Phys. 1987, 86, 5045.
6. Edwards, W. D.; Weiner, B.; Zerner, M. C. J. Am. Chem. Soc. 1986, 108, 2196.
7. Sekino, H.; Kobayashi, H. J. Chem. Phys. 1981, 75, 3477.
8. Baker, J. D.; Zerner, M. C. Chem. Phys. Lett. 1990, 175, 192.
9. Petke, J. D.; Maggiora, G. M.; Shipman, L. L.; Christoffersen, R. E. J. Mol. Spectrosc. 1978, 71, 64.
10. Nagashima, U.; Takada, T.; Ohno, K. J. Chem. Phys. 1986, 85, 4524.
11. Foresman, J. B.; Head-Gordon, M.; Pople, J. A.; Frisch, M. J. J. Phys. Chem. 1992, 96, 135.
12. Yamamoto, Y.; Noro, T.; Ohno, K. Int. J. Quantum Chem. 1992, 42, 1563.
13. Merchán, M.; Ortí, E.; Roos, B. O. Chem. Phys. Lett. 1994, 226, 27.
14. Nakatsuji, H.; Hasegawa, J.; Hada, M. J. Chem. Phys. 1996, 104, 2321.
15. Hasegawa, J.; Hada, M.; Nonoguchi, M.; Nakatsuji, H. Chem. Phys. Lett. 1996, 250, 159.
16. Toyota, K.; Hasegawa, J.; Nakatsuji, H. Chem. Phys. Lett. 1996, 250, 437.
17. Toyota, K.; Hasegawa, J.; Nakatsuji, H. J. Phys. Chem. A 1997, 101, 446.
18. Nakatsuji, H.; Hasegawa, J.; Ueda, H.; Hada, M. Chem. Phys. Lett. 1996, 250, 379.
19. Nakatsuji, H.; Tokita, Y.; Hasegawa, J.; Hada, M. Chem. Phys. Lett. 1996, 256, 220.
20. Tokita, Y.; Nakatsuji, H. J. Phys. Chem. B 1997, 101, 3281.
21. Almlöf, J. Int. J. Quantum Chem. 1974, 3, 915.
22. Suntum, S. F.; Case, D. A.; Karplus, M. J. Chem. Phys. 1983, 79, 7881.
23. Merchán, M.; Ortí, E.; Roos, B. O. Chem. Phys. Lett. 1994, 221, 136.
24. Yamamoto, S.; Kashiwagi, H. Chem. Phys. Lett. 1993, 205, 306.
25. Yamamoto, S.; Teraoka, J.; Kashiwagi, H. J. Chem. Phys. 1988, 88, 303.
26. Edwards, L.; Dolphin, D. H. J. Mol. Spectrosc. 1971, 38, 16.
27. Dupuis, P.; Roberge, R.; Sandorfy, C. Chem. Phys. Lett. 1980, 75, 434.
28. Nakatsuji, H.; Hirao, K. J. Chem. Phys. 1978, 68, 2035.
29. Nakatsuji, H. Chem. Phys. Lett. 1978, 59, 362.
30. Nakatsuji, H. Chem. Phys. Lett. 1979, 67, 329, 334.
31. Nakatsuji, H. J. Chem. Phys. 1984, 80, 3703.
32. Nakatsuji, H.; Kitao, O.; Yonezawa, T. J. Chem. Phys. 1985, 83, 723.
33. Kitao, O.; Nakatsuji, H. J. Chem. Phys. 1987, 87, 1169.
34. Robin, M. B. Higher Excited States of Polyatomic Molecules; Academic: New York, 1975; Vol. I.
35. Nakatsuji, H. In Computational Chemistry - Reviews of Recent trends, Vol. 2: SAC-CI Method: Theoretical Aspects and Some Recent Topics; Leszczynski, J., Ed.; World Scientific: Singapore, 1996.
36. Nakatsuji, H. Acta Chim. Hung. 1992, 129, 719.
37. Huzinaga, S.; Andzelm, J.; Klobukowski, M.; Radzio-Andzelm, E.; Sakai, E.; Takewaki, H. Gaussian basis set for molecular calculation; Elsevier: New York, 1984.
38. Huzinaga, S. J. Chem. Phys. 1965, 42, 1293.
39. Nakatsuji, H. Program system for SAC and SAC-CI calculations, Program Library No. 146 (Y4/SAC), Data Processing Center of Kyoto University, 1985; Program Library SAC85, No. 1396, Computer Center of the Institute for Molecular Science, Okazaki, 1981.
40. Nakatsuji, H. Program system for SAC and SAC-CI calculations, Program Library No. 146 (Y4/SAC), Data Processing Center of Kyoto University, 1985; Program Library SAC85, No. 1396, Computer Center of the Institute for Molecular Science, Okazaki, 1981.
41. Nakatsuji, H.; Hada, M.; Ehara, M.; Hasegawa, J.; Nakajima, T.; Nakai, H.; Kitao, O.; Toyota, K. The modified version of SAC85, to be published.
42. Nakatsuji, H. Chem. Phys. 1983, 75, 425.
43. Nakatsuji, H.; Musher, J. I. Chem. Phys. Lett. 1974, 24, 77.
44. Nakatsuji, H.; Ohta, K.; Yonezawa, T. J. Phys. Chem. 1983, 87, 3068.
45. Nakatsuji, H. Chem. Phys. Lett. 1991, 177, 331.
46. Ehara, M.; Nakatsuji, H. Chem. Phys. Lett., in press.