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

Mayer, Istvn

 
9781420090116: Bond Orders and Energy Components: Extracting Chemical Information from Molecular Wave Functions
Couverture rigide
ISBN 10 : 1420090119 ISBN 13 : 9781420090116
Editeur : CRC Press Inc, 2016

Synopsis

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.

Les informations fournies dans la section « Synopsis » peuvent faire référence à une autre édition de ce titre.

À propos de l'auteur

Istvan Mayer,  he was working three months with the late Professor Per-Olov Lowdin in Gainesville, Florida, and between 1997 and 1999 he had spent three semesters at the Grenoble University, France.

Les informations fournies dans la section « A propos du livre » peuvent faire référence à une autre édition de ce titre.

Éditeur
CRC Press Inc
Date d'édition
2016
Langue
anglais
ISBN 10 
1420090119
ISBN 13 
9781420090116
Reliure
Relié
Nombre de pages
229
Coordonnées du fabricant
non disponible
Personne responsable
non disponible