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Centrifugal distortions in molecules: An ab initio approach with application to ozone

✍ Scribed by Lawrence L. Lohr; A. J. Helman

Publisher
John Wiley and Sons
Year
1987
Tongue
English
Weight
418 KB
Volume
8
Category
Article
ISSN
0192-8651

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✦ Synopsis

Our procedure for employing analytical gradients of ab initio potential energy hypersurfaces in the description of centrifugally distorted molecules is applied for the first time to an asymmetric top, namely ozone. Both single determinantal (HF/6-31G*) and analytically fitted multiconfigurational self-consistent field surfaces were utilized. The focus of the HF/6-31G* study is upon the centrifugal distortion pathway. Quartic centrifugal spectroscopic coefficients are obtained in both cases and are in reasonable agreement with experiment.

πŸ“œ SIMILAR VOLUMES

Centrifugal Distortions in Linear Triato
Centrifugal Distortions in Linear Triatomic Molecules: Application of an ab Initio Approach to HCP
✍ L.L. Lohr πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 355 KB

Our previously outlined method ( \(J\). Mol. Struct. THEOCHEM 99, 265-270, 1989) for employing analytic quantum chemical gradients to calculate the geometries, energies, and quartic spectroscopic constants for centrifugally distorted molecules is extended to describe noncentrosymmetric linear triato