Bond Orders and Energy Components: Extracting Chemical Information from Molecular Wave Functions

1st Edition

István Mayer

CRC Press
Published September 1, 2016
Reference - 229 Pages - 18 B/W Illustrations
ISBN 9781420090116 - CAT# 90119

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While modern computational methods can provide us with the wave function of a molecule in numerical form, most computer programs lack the sophisticated tools needed to extract chemical concepts from these wave functions. Saving researchers vast time and potential confusion, this volume collects and organizes those validated tools currently scattered throughout the literature and details their application. It provides immediate access for those needing to calculate such critical factors as bond order and valence indices, and atomic and diatomic contributions to molecular energy. Supporting material is available for download from the authors' continually updated website.


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