Description
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.
Table of Contents
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.
