This book is for both theoretical and experimental chemists to begin quantum molecular orbital calculations for functional materials. First, the theoretical background including the molecular orbital calculation method and modelling are explained. This is followed by an explanation of how to do modelling and calculation and to interpret calculated molecular orbitals, with many research examples in the field of batteries, catalysts, organic molecules and biomolecules. Finally, future trends in computational chemistry are introduced.

Appeals to both theoretical and experimental chemists Explains how to do modelling and calculation through many research examples Demonstrates how to interpret calculated molecular orbitals Includes supplementary material: sn.pub/extras

Autorentext

Taku Onishi was born in Kobe, Japan. He is an international quantum chemist. He graduated from Faculty of Science, Osaka University in 1998, and got PhD from Department of Chemistry, Osaka University in 2003. He got a permanent position at Faculty of Engineering, Mie University, Japan in 2003. He has been a guest researcher of Department of Chemistry, University of Oslo, Norway since 2010, and a guest academician of Department of Applied Physics, Osaka University, Japan since 2016. His research areas are quantum chemistry, computational chemistry, quantum physics and material science. He has served on international scientific activities: Member of Royal Society of Chemistry; Chair of Computational Chemistry (CC) Symposium; Science committee of International Conference of Computational Methods in Sciences and Engineering (ICCMSE); General Chair of Advanced Materials World Congress; Editorial board of Cogent Chemistry; Editorial board of Journal of Computational Methodsin Sciences and Engineering (JCMSE) etc. He has reviewed international proceedings, books and journals: AIP conference proceedings, Progress in Theoretical Chemistry and Physics, Cogent Chemistry, Physical Chemistry Chemical Physics, Molecular Physics, Dalton Transaction, Chemical Physics, The Journal of Physical Chemistry Letters, Journal of Computational Chemistry, Journal of Solid State Chemistry, Solid State Ionics, Chemistry of Materials, Materials Chemistry and Physics, Chemical Engineering Journal etc.

Inhalt
Quantum Theory.- Atomic Orbital.- Hartree-Fock method.- Basis function.- Orbital analysis.- Electron correlation.- Atomic orbital calculation.- Molecular orbital calculation of diatomic molecule.- Model construction.- Superexchange interaction.- Ligand bonding effect.- Photocatalyst.- Secondary battery: Lithium ion and sodium ion conductions.- Solid Oxide Fuel Cell: Oxide ion and proton conductions.- Helium Chemistry.- Summary and Future.