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Bond Orders and Energy Components
Extracting Chemical Information from Molecular Wave Functions
Udgivet af Taylor & Francis Ltd
ISBN
9780367864842
Om denne bog
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 vali…
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Bogdetaljer
Forfatter
Istvan Mayer
Forlag
Taylor & Francis Ltd
Kategori
Kemisk fysik
ISBN-13
9780367864842
EAN
9780367864842
Format
Hæftet
Sprog
Engelsk
sider
240
Undertitel
- Extracting Chemical Information from Molecular Wave Functions
Produktbeskrivelse
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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