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Bond Orders and Energy Components

Bond Orders and Energy Components

Extracting Chemical Information from Molecular Wave Functions

by István Mayer
Paperback
Publication Date: 13/12/2021

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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.

ISBN:
9780367864842
9780367864842
Category:
Chemical physics
Format:
Paperback
Publication Date:
13-12-2021
Language:
English
Publisher:
Taylor & Francis Group
Country of origin:
United Kingdom
Dimensions (mm):
233.38x155.57mm
Weight:
0.35kg

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