Vibrational analyses of the tetrathiosquarate ion based on ab initio molecular orbital and density functional calculations: Effect of the Jahn-Teller distortion in the excited electronic state on Raman intensities

Chemical Physics

Volumn 216, Issue 1-2, 1997, Pages 67-79

  Torii, Hajime ^a   Tasumi, Mitsuo ^a   Bell, Ian M ^b   Clark, Robin J H ^b  

^a UNIVERSITY OF TOKYO   (Japan)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0040007482     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0301-0104(97)00002-5     Document Type: Article

References (22)

1. M. Tsuboi, A.Y. Hirakawa and S. Muraishi, J. Mol. Spectrosc. 56 (1975) 146.
2. M. Iijima, Y. Udagawa, K. Kaya and M. Ito, Chem. Phys. 9 (1975) 229.
3. M. Takahashi, K. Kaya and M. Ito, Chem. Phys. 35 (1978) 293.
4. J.A. Shelnutt, L.D. Cheung, R.C.C. Chang, N.-T. Yu and R.H. Felton, J. Chem. Phys. 66 (1977) 3387.
5. R.J. Sension, R.J. Brudzynski, S. Li, B.S. Hudson, F. Zerbetto and M.Z. Zgierski, J. Chem. Phys. 96 (1992) 2617.
6. S.R. Mutarelli and P.S. Santos, J. Mol. Struct. 268 (1992) 347.
7. A.C. Albrecht, J. Chem. Phys. 34 (1961) 1476.
8. M. Ito and R. West, J. Am. Chem. Soc. 85 (1963) 2580.
9. H. Torii and M. Tasumi, J. Mol. Struct. (Theochem) 334 (1995) 15.
10. H.A. Jahn and E. Teller, Proc. Roy. Soc. London Ser. A 161 (1937) 220.
11. R. Allmann, T. Debaerdemaeker, K. Mann, R. Matusch, R. Schmiedel and G. Seitz, Chem. Ber. 109 (1976) 2208.
12. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
13. C. Lee, W. Yang and R.G. Parr, Phys. Rev. B 37 (1988) 785.
14. Gaussian 92; M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Foresman, B.G. Johnson, H.B. Schlegel, M.A. Robb, E.S. Replogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzalez, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart and J.A. Pople (Gaussian Inc., Pittsburgh, PA, 1992).
15. Gaussian 94; M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.J.P. Stewart, M. Head-Gordon, C. Gonzalez, and J.A. Pople (Gaussian, Inc., Pittsburgh, PA, 1995).
16. A. Komornicki and J.W. McIver, Jr., J. Chem. Phys. 70 (1979) 2014.
17. J.B. Foresman, M. Head-Gordon, J.A. Pople and M.J. Frisch, J. Phys. Chem. 96 (1992) 135.
18. Y.J. Yan and S. Mukamel, J. Chem. Phys. 85 (1986) 5908.
19. H. Torri and M. Tasumi, J. Mol. Struct. 376 (1996) 317.
20. L.D. Ziegler and B.S. Hudson, J. Chem. Phys. 79 (1983) 1197.
21. R.J. Sension and B.S. Hudson, J. Chem. Phys. 90 (1989) 1377.
22. J.-M. Cense, Tetrahedron Comput. Method. 2 (1989) 65.