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Calculated octic centrifugal distortion coefficients of non-linear molecules

✍ Scribed by James K.G. Watson

Publisher: Elsevier Science
Year: 2006
Tongue: English
Weight: 162 KB
Volume: 795
Category: Article
ISSN: 0022-2860
DOI: 10.1016/j.molstruc.2006.02.038

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✦ Synopsis

The equilibrium octic centrifugal distortion coefficients of a molecule are coefficients of terms of the type H08 in the expansion of the effective Hamiltonian. They depend on the quartic potential constants k 0 klmn for the vibrational modes that have non-zero inertial derivatives, and therefore give information on these constants additional to that given by the other terms that depend on the quartic potential, H24 and H40 . The present work describes the calculation of these H08 terms from a given potential by perturbation theory, using a computer program that calculates the coefficients in the successive contact transformations. Results are presented for the SO 2 , ClO 2 , O 3 , and H 2 O molecules.

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