István Mayer - 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

István Mayer

ISBN: 9781420090116
Vydavatelství: Taylor & Francis
Rok vydání: 2016
Vazba: Hardback
Počet stran: 239
Dostupnost: Na objednávku

Původní cena: 3 963 Kč
Výstavní cena: 3 567 Kč(t.j. po slevě 10%)
(Cena je uvedena včetně 10% DPH)
Katalogová cena: 114 GBP

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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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