Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
권호 표지
DOI QR코드

DOI QR Code

Vibration-Rotation Coupling in a Quasilinear Symmetric Triatomic Molecule

  • Lee, Jae-Shin (Department of Chemistry, College of Natural Sciences, Ajou University)
  • Published : 1994.03.20
Download PDF
⟨ Previous Next ⟩

Abstract

The effect of the vibration mode coupling induced by the vibration-rotation interaction on total energy was investigated for the states with zero total angular momentum(J=0) in a quasilinear symmetric triatomic molecule of $AB_2$ type using a model potential function with a slight potential barrier to linearity. It is found that the coupling energy becomes larger for the levels of bend and asymmetric stretch modes and smaller for symmetric stretch mode as the excitation of the vibrational modes occurs. The results for the real molecule of $CH_2^+$, which is quasilinear, generally agree with the results for the model potential function in that common mode selective dependence of coupling energy is exhibited in both cases. The differences between the results for the model and real potential function in H-C-H system are analyzed and explained in terms of heavy mixing of the symmetric stretch and bend mode in excited vibrational states of the real molecule of $CH_2^+$. It is shown that the vibrational mode coupling in the potential energy function is primarily responsible for the broken nodal structure and chaotic behavior in highly excited levels of $CH_2^+$ for J= 0.

Keywords

References

  1. J. Chem. Phys. v.92 Yamanouchi, K.;Takeuchi, S.;Tsuchiya, S.
  2. J. Chem. Phys. v.95 Deleon, A.;Jost, R.
  3. J. Chem. Phys. v.92 Heller, E. J.
  4. J. Chem. Phys. v.91 Tennyson, J.;Henderson, J. R.
  5. J. Chem. Phys. v.85 Bacic, Z.;Light, J. C.
  6. J. Chem. Phys. v.94 Chang, B. H.;Secrest, D.
  7. J. Chem. Phys. v.93 Natanson, G. A.
  8. Mol. Phys. v.59 Estes, D.;Secrest, D.
  9. J. Chem. Phys. v.97 Lee, J. S.
  10. J. Mol. Spectrosc. v.87 Bartholomae, R.;Martin, D.;Sutcliffe, B. T.
  11. J. Chem. Phys. v.59 Simons, G.;Parr, R. G.;Finlan, J. M.
  12. J. Phys. Chem. v.92 Lee, J. S.;Secrest, D.
  13. J. Chem. Phys. v.85 Lee, J. S.;Secrest, D.
  14. Ph. D. Thesis, University of Illinois at Urbana Champaign Lee, J. S.
  15. Physik v.92 Renner, R. Z.