Valence ionization spectra of 4π-electron molecules with low-lying satellites involving n–π* and π–π* transitions

Molecular Physics

Volumn 104, Issue 5-7, 2006, Pages 971-982

  Ehara, Masahiro ^a   Nakata, Maho ^a   Nakatsuji, Hiroshi ^a,b  

^a KYOTO UNIVERSITY   (Japan)

^b KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77749250528     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970500417861     Document Type: Article

References (41)

1. Cederbaum, LS, Domcke, W, Schirmer, J, and von, W. 1986. Niessen, Adv. Chem. Phys., 65:115
2. Bawagan, ADO, and Davidson, ER. 1999. Adv. Chem. Phys., 110:215
3. Kimura, K, Katsumata, S, Achiba, Y, Yamazaki, T, and Iwata, S. 1981. Handbook of He I Photoelectron Spectra of Fundamental Organic Molecules, Tokyo:Japan Scientific.
4. Bieri, G, Asbrink, L, and Electron, J. 1980. Spectrosc. Relat. Phenom., 20:149
5. Turner, DW, Baker, C, Baker, AD, and Brundle, CR. 1970. Molecular Photoelectron Spectroscopy, London:Wiley-Interscience.
6. Kaene, MP, Naves de Brito, A, Correia, N, Svensson, S, Karlsson, L, Wannberg, B, Gelius, U, Lunell, S, Salaneck, WR, Logdlund, M, Swanson, DB, and MacDiarmid, AG. 1992. Phys. Rev. B, 45:6390
7. Brunger, MJ, Winkler, DA, Michalewicz, MT, and Weigold, E. 1998. J. Chem. Phys., 108:1859
8. Deleuze, MS, and Cederbaum, LS. 1997. Int. J. Quantum Chem., 63:465
9. Deleuze, MS, and Cederbaum, LS. 1999. Adv. Quantum Chem., 35:77
10. von Niessen, W, Bieri, G, Asbrink, L, and Electron, J. 1980. Spectrosc. Relat. Phenom., 21:175
11. von Niessen, W, Bieri, G, Schirmer, J, and Cederbaum, LS. 1982. Chem. Phys., 65:157
12. Decleva, P, Fronzoni, G, Dealti, G, and Lisini, A. 1989. J. Molec. Struct. (Theochem), 184:49
13. Ohno, K, Okamura, K, Yamakado, H, Hoshino, S, Takami, T, and Yamauchi, M. 1995. J. Phys. Chem., 99:14247
14. Staley, SW, and Norden, TD. 1989. J. Am. Chem. Soc., 111:445
15. Wiberg, KB, Ellison, GB, Wedoloski, JJ, Brundle, CR, and Kuebler, NA. 1978. J. Am. Chem. Soc., 98:7179
16. Nakatsuji, H, and Hirao, K. 1978. J. Chem. Phys., 68:2053
17. Nakatsuji, H. 1978. Chem. Phys. Lett., 59:362
18. Nakatsuji, H. 1979. Chem. Phys. Lett., 67:329
19. Nakatsuji, H. 1979. Chem. Phys. Lett., 67:334
20. Nakatsuji, H. 1997. Computational Chemistry—Review of Current Trends, Vol. 2, 62–124. Singapore:World Scientific.
21. Nakatsuji, H. 1992. Acta Chim. Hungarica, 129:719
22. Frisch, MJ, Trucks, GW, Schlegel, HB, Scuseria, GE, Robb, MA, Cheeseman, JR, Montgomery, JJA, Vreven, T, Kudin, KN, Burant, JC, Millam, JM, Iyengar, SS, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, GA, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Klene, M, Li, X, Knox, JE, Hratchian, HP, Cross, JB, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, RE, Yazyev, O, Cammi, R, Pomelli, C, Ochterski, J, Ayala, PY, Morokuma, K, Hase, WL, Voth, G, Salvador, P, Dannenberg, JJ, Zakrzewski, VG, Dapprich, S, Daniels, AD, Strain, MC, Farkas, O, Malick, DK, Rabuck, AD, Raghavachari, K, Foresman, JB, Ortiz, JV, Cui, Q, Baboul, AG, Clifford, S, Cioslowski, J, Stefanov, BB, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Martin, RL, Fox, DJ, Keith, T, Al-Laham, MA, Peng, CY, Nanayakkara, A, Challacombe, M, Gill, PMW, Johnson, B, Chen, W, Wong, MW, Gonzalez, C, and Pople, JA. 2003. “ Gaussian 03 ”. Pittsburgh, PA:Gaussian, Inc.
23. Nakatsuji, H. 1991. Chem. Phys. Lett., 177:331
24. Nakatsuji, H. 1985. J. Chem. Phys., 83:731
25. Nakatsuji, H. 1985. J. Chem. Phys., 83:5743
26. Nakatsuji, H. 1991. J. Chem. Phys., 94:6716
27. Ehara, M, and Nakatsuji, H. 1998. Chem. Phys. Lett., 282:347
28. Ehara, M, Ishida, M, Toyota, K, and Nakatsuji, H. 2002. Reviews in Modern Quantum Chemistry, 293–319. Singapore:World Scientific.
29. Hasegawa, J, Ehara, M, and Nakatsuji, H. 1998. Chem. Phys., 230:23
30. Ehara, M, Tomasello, P, Hasegawa, J, and Nakatsuji, H. 1999. Theor. Chem. Acc., 102:161
31. Ehara, M, and Nakatsuji, H. 1998. Spectrochim. Acta A, 55:487
32. Ehara, M, Ishida, M, and Nakatsuji, H. 2001. J. Chem. Phys., 114:8990
33. Ishida, M, Ehara, M, and Nakatsuji, H. 2002. J. Chem. Phys., 116:1934
34. Ehara, M, Ishida, M, and Nakatsuji, H. 2002. J. Chem. Phys., 117:3248
35. Schafer, A, Horn, H, and Ahlrichs, R. 1992. J. Chem. Phys., 97:2574
36. Dunning, TH, Jr and Hay, PJ. 1977. Methods of Electronic Structure Theory, Vol. 3, New York:Plenum Press.
37. Callomon, JH, Hirota, E, Kuchitsu, K, Lafferty, WJ, Maki, AG, and Pote, CS. 1976. Landolt–Bornstein, Structure Data of Free Polyatomic Molecules, Vol. 7, Berlin:Springer.
38. Nakatsuji, H. 1983. Chem. Phys., 75:425
39. Suzer, S, Lee, ST, and Shirley, DA. 1976. Phys. Rev. A, 13:1842
40. Martin, RI, and Shirley, DA. 1976. J. Chem. Phys., 64:3685
41. Honda, Y, Hada, M, Ehara, M, and Nakatsuji, H. 2002. J. Phys. Chem., 106:3838