Bond Orders and Energy Components

Extracting Chemical Information from Molecular Wave Functions

Nonfiction, Science & Nature, Science, Chemistry, Physical & Theoretical
Cover of the book Bond Orders and Energy Components by István Mayer, CRC Press
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Author: István Mayer ISBN: 9781315357201
Publisher: CRC Press Publication: October 14, 2016
Imprint: CRC Press Language: English
Author: István Mayer
ISBN: 9781315357201
Publisher: CRC Press
Publication: October 14, 2016
Imprint: CRC Press
Language: English

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.

View on Amazon View on AbeBooks View on Kobo View on B.Depository View on eBay View on Walmart

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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