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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 15, Number 3
BKCSDE 15(3)
March 20, 1994 

Vibration-Rotation Coupling in a Quasilinear Symmetric Triatomic Molecule
Jae Shin Lee
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 AB2 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 CH2+, 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 CH2+. 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 CH2+ for J= 0.
228 - 236
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