On evaluating force constants from LCAO—MO—SCF electronic charge densities for diatomic molecules
- 1 January 1973
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 58 (1) , 381-383
- https://doi.org/10.1063/1.1678934
Abstract
An approximate method is developed for evaluating quadratic stretching force constants for diatomic molecules. The method employs a component of the LCAO—MO—SCF electronic charge density which is centered on the heavier nucleus in a Poisson equation for the Born-Oppenheimer vibrational potential energy of the lighter nucleus. Several first row molecules are considered.Keywords
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