Vibration-rotation effects on properties of symmetric tops and linear molecules
- 20 June 1981
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 43 (3) , 591-600
- https://doi.org/10.1080/00268978100101531
Abstract
An expression is derived for the expectation value of an electronic property P in an arbitrary vibration-rotation state of (i) a symmetric top and (ii) a linear molecule. P is represented by a property surface in reduced normal coordinates. The formula, valid to first order of perturbation theory, is derived both by a contact transformation and by arguments based on the Hellmann-Feynman theorem.Keywords
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