Theoretical studies of internal methyl rotations in m-xylene: Comparison of Franck-Condon factors with the experimental spectra

Journal of Molecular Structure: THEOCHEM

Volumn 461-462, Issue , 1999, Pages 79-90

  Suzuki, Tadayoshi ^a   Ikegami, Tsutomu ^b   Fujii, Masaaki ^b   Iwata, Suehiro ^b  

^a GRADUATE UNIVERSITY FOR ADVANCED STUDIES   (Japan)

^b INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

Author keywords

Franck Condon factors; Internal methyl rotation; m Xylene; MO calculations; Potential energy surfaces

Indexed keywords

META XYLENE; METHYL GROUP;

ARTICLE; ENERGY TRANSFER; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; ROTATION; SPECTRUM;

EID: 0033515403     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00435-7     Document Type: Article

References (41)

1. Kemp J.D., Pitzer K.S. J. Am. Chem. Soc. 59:1937;276.
2. Pitzer R.M., Lipscomb W.N. J. Chem. Phys. 39:1963;1995.
3. Wulff C.A. J. Chem. Phys. 39:1963;1227.
4. Woolfenden W.R., Grant D.M. J. Am. Chem. Soc. 88:1966;1496.
5. Groner P., Durig J.R. J. Chem. Phys. 66:1977;1856.
6. Okuyama K., Mikami N., Ito M. J. Phys. Chem. 89:1985;5617.
7. Mizuno H., Okuyama K., Ebata T., Ito M. J. Phys. Chem. 91:1987;5589.
8. Breen P.J., Warren J.A., Bernstein E.R. J. Chem. Phys. 87:1987;1917.
9. Aota T., Ebata T., Ito M. J. Phys. Chem. 93:1989;3519.
10. Tan X.-Q., Majewski W.A., Plusquellic D.F., Pratt D.W. J. Chem. Phys. 94:1991;7721.
11. Takazawa K., Fujii M., Ito M. J. Chem. Phys. 99:1993;3205.
12. Ikoma H., Takazawa K., Emura Y.et al. J. Chem. Phys. 105:1996;10201.
13. Yan S., Spangler L.H. J. Phys. Chem. 99:1995;3047.
14. Y. Emura, H. Ikoma, M. Fujii (in preparation).
15. Baba M., Hanazaki I., Nagashima U. J. Chem. Phys. 82:1985;3938.
16. Ewbank J.D., Klimkowski V.J., Siam K., Shäfer L. J. Mol. Struct. 160:1987;275.
17. Groner P., Tolley C.L., Durig J.R. J. Mol. Struct. 223:1990;471.
18. Veken B.J., Maas R., Guirgis G.A., Stidham H.D., Sheehan T.G., Durig J.R. J. Phys. Chem. 94:1990;4029.
19. Groner P., Tolley C.L., Durig J.R. Chem. Phys. 142:1990;381.
20. Durig J.R., Feng F.S., Wang A., Phan H.V. Can. J. Chem. 69:1991;1827.
21. Durig J.R., Rollins M.S., Phan H.V. J. Mol. Struct. 263:1991;95.
22. Kon M., Kurokawa H., Takeuchi H., Konaka S. J. Mol. Struct. 268:1992;155.
23. Tyblewski M., Ha T.-K., Meyer R., Bauder A. J. Chem. Phys. 97:1992;6168.
24. Gorse D., Cavagnat D., Pesquer M., Lapouge C. J. Phys. Chem. 97:1993;4262.
25. Fausto R., Martins A.G., Teixerta-Dias J.J.C., Tonge P.J., Carey P.R. J. Phys. Chem. 98:1994;3592.
26. Xu L.-W., Kuczkowski R.L. J. Chem. Phys. 100:1994;15.
27. Brédas B.L., Duffy M., Fripiat J.G., Andre J.M. Mol. Phys. 49:1983;1451.
28. Baba M., Hanazaki I., Nagashima U. J. Chem. Phys. 83:1985;3514.
29. Pacansky J., Yoshimine M. J. Phys. Chem. 90:1986;1980.
30. Smeyers Y.G., Niño A., Bellido M.N. Theor. Chim. Acta. 74:1988;259.
31. Konschin H., Malmelin B. J. Mol. Strict. (Theochem). 168:1988;309.
32. Ignatyev I.S. J. Mol. Struct. 246:1991;279.
33. Meyer M. J. Mol. Struct. (Theochem). 257:1992;157.
34. Gough K.M., Henry B.R. J. Mol. Struct. (Theochem). 124:1985;71.
35. Lu K.-T., Weinhold F., Weisshaar J.C. J. Chem. Phys. 102:1995;6787.
36. Sonoda Y., Iwata S. Chem. Phys. Lett. 243:1995;176.
37. Longuet-Higgins H.C. Mol. Phys. 6:1963;445.
38. P.R. Bunker, Molecular Symmetry and Spectroscopy, Academic, New York, 1979.
39. M.J. Frisch, G.W. Trucks, H.B. Schlegel et al. Gaussian 94, Revision D.3, Gaussian, Inc., Pittsburgh PA, 1995.
40. Pitzer K.S., Gwinn W.D. J. Chem. Phys. 10:1942;428.
41. T. Suzuki, T. Ikegami, S. Iwata (in preparation).