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

----- 债券订单与能源成分：从分子波函数中提取化学信息

ISBN: 9780367864842 出版年：2016 页码：240 Mayer, Istvan CRC Press

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.