Torsional potential energy surface of acetone in the S1 (n,π*) state

Journal of Molecular Structure: THEOCHEM

Volumn 365, Issue 1, 1996, Pages 29-37

  Setokuchi, Osamu ^a   Sato, Masaru ^a   Matuzawa, Sadao ^a   Simizu, Yukio ^a  

^a NATL INST FOR RSRC AND ENVIRON   (Japan)

Author keywords

Acetone; CASSCF; Excited state; Molecular orbital; Potential energy surface; Torsion

Indexed keywords

EID: 0003884548     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/0166-1280(96)04483-1     Document Type: Article

References (22)

1. J.D. Swalen and C.C. Costain, J. Chem. Phys., 31 (1959) 1562.
2. W.G. Fateley and F.A. Miller, Spectrochim. Acta, Part A, 18 (1962) 977.
3. R. Nelson and L. Pierce, J. Mol. Spectrosc., 18 (1965) 344.
4. D.R. Smith, B.K. Mckenna and D.D. Moller, J. Chem. Phys., 45 (1966) 1904.
5. P. Groner, G.A. Guirgis and J.R. Durig, J. Chem. Phys., 86 (1987) 565.
6. J.G. Philis, J.M. Berman and L. Goodman, Chem. Phys. Lett., 167 (1990) 16.
7. A.G. Ozkabak, J.G. Philis and L. Goodman, J. Am. Chem. Soc., 112 (1990) 7854.
8. A.G. Ozkabak and L. Goodman, Chem. Phys. Lett., 176 (1991) 19.
9. A.G. Ozkabak and L. Goodman, J. Chem. Phys., 96 (1992) 5958.
10. C. Munoz-Caro, A. Nino and D.C. Moule, Theor. Chim. Acta., 88 (1994) 299.
11. M. Baba, I. Hanazaki and U. Nagashima, J. Chem. Phys., 82 (1985) 3938.
12. M. Baba and I. Hanazaki, Chem. Phys. Lett., 103 (1983) 93.
13. H. Zuckermann, Y. Hass, M. Drabbels, J. Heinze, W.L. Meerts, J. Reuss and J.V. Bladel, Chem. Phys., 163 (1992) 193.
14. B. Hess, P.J. Bruna, R.J. Buenker and D. Peyerimhoff, Chem. Phys., 18 (1976) 267.
15. R.R. Pappalardo, M. Reguero, M.A. Robb and M. Frish, Chem. Phys. Lett., 212 (1993) 12.
16. M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Foresman, B.C. 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 92, Gaussian, Inc., Pittsburg, PA, 1992.
17. M. Dupuis, P. Mougenot, J.D. Watt, G.J.B. Hurst and H.O. Villar, in E. Clementi (Ed.), Modern Techniques in Computational Chemistry, MOTECC-89, ESCOM Science Publishers, Leiden, 1989.
18. J.E. Kilpatrick and K.S. Pitzer, J. Chem. Phys., 17 (1949) 1064.
19. Y.G. Smeyers, M.L. Senent and V. Botella, J. Chem. Phys., 98 (1993) 2754.
20. A. Nino and C. Munoz-Caro, QCPE Bull., 14 (1994) (program 648).
21. A.D. Walsh, J. Chem. Soc., (1953) 2306.
22. J.S. Crighton and S. Bell, J. Mol. Spectrosc., 118 (1986) 383.