Description

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.

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

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Hardback by István Mayer

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While modern computational methods can provide us with the wave function of a molecule in numerical form, most computer programs... Read more

    Publisher: Taylor & Francis Inc
    Publication Date: 01/09/2016
    ISBN13: 9781420090116, 978-1420090116
    ISBN10: 1420090119

    Number of Pages: 240

    Non Fiction , Mathematics & Science , Education

    Description

    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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