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Vibrational frequency and force field constant calculation of CH3OH and its 9 isotopomers by GF matrix method

  • Saibei Zhao
  • S. N. Ghosh
Article

Abstract

A total 75 observed vibrational frequencies from 8 isotopomers in methanol have been fitted to a least-squares programme and a set of force constants which includes 21 parameters are obtained. Using this set of parameters, the G and F matrix calculations yield the vibrational frequencies for 10 isotopomers of methanol. The calculated results also show that the different vibrational modes are mixed. This calculation can be readily extended to other similar molecules.

Keyword

CH3OH 10 isotopomers vibrational frequency force constant mixing of wavefunctions 

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References

  1. 1.
    C. Tanaka, K. Kuratani and S. Mizushima, Spectrochimica Acta,9, 265–269 (1957).Google Scholar
  2. 2.
    M. Falk and E. Whalley, J. Chem. Phys.64, 1554–1568 (1961).Google Scholar
  3. 3.
    P.M. Margottin-Maclou, J. Phys. Rad.21, 634–644 (1960).Google Scholar
  4. 4.
    G. Zerbi, J. Overend and B. Crawford, J. Chem. Phys.38, 122–127 (1963).Google Scholar
  5. 5.
    O. Gebhardt, S.J. Cyvin and J. Brunvoll, Acta Chemica Scandinavica,25, 3373–3376 (1971).Google Scholar
  6. 6.
    A. Serrallach, R. Meyer and Hs.H. Gunthard, J. Mol. Spectrosc.52, 94–129 (1974).Google Scholar
  7. 7.
    C. Cruz, A. Scalabrin, D. Pereira, P.A.M. Vazquez, Y. Hase and F. Strumia, J. Mol. Spectrosc.156, 22–38 (1992).Google Scholar
  8. 8.
    I. Mukhopadhyay, Ph. D. Thesis, U. of New Brunswick, Canada (1986).Google Scholar
  9. 9.
    R. Goulding, Ph. D. Thesis, U. of New Brunswick, Canada (1987).Google Scholar
  10. 10.
    M. Mollabashi, Ph. D. Thesis, U. of New Brunswick, Canada (1990).Google Scholar
  11. 11.
    L.H. Xu, Ph. D. Thesis, U. of New Brunswick, Canada (1992).Google Scholar
  12. 12.
    S. Zhao, Ph. D. Thesis, U. of New Brunswick, Canada (1993).Google Scholar
  13. 13.
    Rao, K.N., and Mathews, C.W.Molecular Spectroscopy: Modern Research. New York: Academic Press.Google Scholar
  14. 14.
    Wilson, E.B., Decius, J.C., and Cross, P.C.Molecular Vibrations. New York: McGraw-Hill Book Company, 1955.Google Scholar
  15. 15.
    N. Ioli, A. Moretti, D. Pereira, F. Strumia and G. Carelli, Appl. Phys. B48, 299–304 (1989).Google Scholar

Copyright information

© Plenum Publishing Corporation 1995

Authors and Affiliations

  • Saibei Zhao
    • 1
  • S. N. Ghosh
    • 1
  1. 1.Physics DepartmentUniversity of New BrunswickFrederictonCanada

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