Quantum computational chemistry : modelling and calculation for functional materials

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. Front Matter ....Pages i-xiii Front Matter ....Pages 1-1 Quantum Theory (Taku Onishi)....Pages 3-11 Atomic Orbital (Taku Onishi)....Pages 13-25 Hartree-Fock Method (Taku Onishi)....Pages 27-39 Basis Function (Taku Onishi)....Pages 41-57 Orbital Analysis (Taku Onishi)....Pages 59-75 Electron Correlation (Taku Onishi)....Pages 77-85 Front Matter ....Pages 87-87 Atomic Orbital Calculation (Taku Onishi)....Pages 89-112 Molecular Orbital Calculation of Diatomic Molecule (Taku Onishi)....Pages 113-157 Front Matter ....Pages 159-159 Model Construction (Taku Onishi)....Pages 161-167 Superexchange Interaction (Taku Onishi)....Pages 169-185 Ligand Bonding Effect (Taku Onishi)....Pages 187-197 Front Matter ....Pages 199-199 Photocatalyst (Taku Onishi)....Pages 201-222 Secondary Battery: Lithium Ion and Sodium Ion Conductions (Taku Onishi)....Pages 223-245 Solid Oxide Fuel Cell: Oxide Ion and Proton Conductions (Taku Onishi)....Pages 247-274 Front Matter ....Pages 275-275 Helium Chemistry (Taku Onishi)....Pages 277-285 Summary and Future (Taku Onishi)....Pages 287-290