Valence Bond Methods: Theory and Applications by Gordon A. Gallup

By Gordon A. Gallup

Valence bond conception is certainly one of universal tools in molecular quantum mechanics, the opposite is molecular orbital conception. This booklet specializes in the 1st of those tools, ab initio valence bond idea. The publication is divided into elements. half I supplies basic examples of two-electron calculations and the required conception to increase those to greater structures. half II provides a suite of case reviews of similar molecule units designed to teach the character of the valence bond description of molecular constitution. It additionally highlights the steadiness of this description to various foundation units. There are references to the CRUNCH computing device application for molecular constitution calculations that's at the moment to be had within the public area. The publication might be of fundamental curiosity to researchers and scholars engaged on digital conception and computation in chemistry and chemical physics.

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