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Bond stretch in diatomic vibrotors induced by rotational‐vibrational interaction
Author(s) -
Stettler John D.,
Shatas Romas A.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560040726
Subject(s) - diatomic molecule , perturbation theory (quantum mechanics) , context (archaeology) , physics , chemistry , quantum mechanics , molecule , classical mechanics , computational chemistry , paleontology , biology
A variational treatment of a non‐rigid vibrator‐rotator is outlined which yields explicitly the contribution to the bond stretch attributable to the vibronic coupling. The procedure is developed in the context of a diatomic molecule and shown to be related to Ehrenfest theorem and the differential form of the Hellmann‐Feynman theorem. The predictions of the method are compared to those of perturbation theory and to the exact expressions for the Fues potential.