Quantum Computational Chemistry

Please use this identifier to cite or link to this item: 192.168.6.56/handle/123456789/75787

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DC Field	Value	Language
dc.contributor.author	Onishi, Taku	-
dc.date.accessioned	2019-07-10T06:55:41Z	-
dc.date.available	2019-07-10T06:55:41Z	-
dc.date.issued	2018	-
dc.identifier.isbn	978-981-10-5933-9	-
dc.identifier.uri	http://10.6.20.12:80/handle/123456789/75787	-
dc.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.	en
dc.language	en	en
dc.language.iso	en	en_US
dc.publisher	Springer Nature Singapore Pte Ltd	en_US
dc.subject	Chemistry	en_US
dc.title	Quantum Computational Chemistry	en_US
dc.type	Book	en_US
Appears in Collections:	Chemistry

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2018_Book_QuantumComputationalChemistry.pdf		9.1 MB	Adobe PDF	View/Open