Title:	Quantum Computational Chemistry
Authors:	Onishi, Taku
Keywords:	Chemistry
Issue Date:	2018
Publisher:	Springer Nature Singapore Pte Ltd
Description:	This book is written for both theoretical and experimental scientist (chemists and physicists) to help understand chemical bonding and electronic structure, from the viewpoint of molecular orbital theory. A long time ago, quantum theory was applied to very simple atoms. To connect quantum theory with complex systems, there were many research activities in the fields of quantum chemistry and physics: the Bohr model, wave-function, Schrödinger’s equation, the Hartree-Fock method, Mulliken charge density analysis, density functional theory, etc. Due to this research, we are now able to perform molecular orbital calculations from small molecules through to advanced materials including transition metals. In this book, chemical bonding and electronic structure are explained with the use of concrete calculation results, density functional theory, and coupled cluster methods.
URI:	http://10.6.20.12:80/handle/123456789/75787
ISBN:	978-981-10-5933-9
Appears in Collections:	Chemistry

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