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

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Bond Orders and Energy Components: Extracting Chemical Information from Molecular Wave Functions - Mayer, István
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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 ...

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Bond Orders and Energy Components: Extracting Chemical Information from Molecular Wave Functions 2021, CRC Press, Oxford

ISBN-13: 9780367864842

Trade paperback

Bond Orders and Energy Components: Extracting Chemical Information from Molecular Wave Functions 2015, CRC Press, Oxford

ISBN-13: 9781420090116

Hardcover