Opis: Bond Orders and Energy Components - Pedro Salvador, Gyorgy Lendvay, Istvan Mayer

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.

Szczegóły: Bond Orders and Energy Components - Pedro Salvador, Gyorgy Lendvay, Istvan Mayer

Tytuł: Bond Orders and Energy Components
Autor: Pedro Salvador, Gyorgy Lendvay, Istvan Mayer
Wydawnictwo: CRC Press Inc.
ISBN: 9781420090116
Rok wydania: 2012
Ilość stron: 239
Oprawa: Twarda

Recenzje: Bond Orders and Energy Components - Pedro Salvador, Gyorgy Lendvay, Istvan Mayer