Multi-Component Molecular Orbital Theory

Author : Masanori Tachikawa,Taro Udagawa

Paperback

Published : Wednesday 1 October 2008

ISBN : 9781604569346

Price : €46.79

Description

This book presents the multi-component first-principles methods which can take account of the quantum effect of light particles such as proton and positron, as well as electron. In particular, the authors introduce their multi-component molecular orbital (MC_MO) methods and multi-component "hybrid type" density functional theory (MC_DFT). Using these multi-component procedure, the authors can analyse many chemical phenomena, H/D isotope effect, positronic systems, and so on. The authors show some examples of MC_MO and MC_DFT works.

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