Titlebook: Quantum Computational Chemistry; Modelling and Calcul Taku Onishi Book 2018 Springer Nature Singapore Pte Ltd. 2018 Chemical bonding rule a

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Superexchange Interactionule, the magnetic interaction can be predicted based on slight charge transfer from ligand anion to transition metal. As the magnetic interaction occurs between transition metal atoms via ligand anion, it is called “superexchange interaction”. In this chapter, superexchange interaction is reconsider

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Ligand Bonding Effectgand anion. In octahedral coordination, transition metal 3d orbitals are split into two e. . and t. (3d., 3d., 3d.) orbitals. However, it does not always predict correct electronic structure. It is because quantum effects of charge transfer and orbital overlap are missing. The alternate copper . typ

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Photocatalystolecular orbital does not represent excited electronic structure. However, in SrTiO. perovskite, the reliable LUMO is given, due to the inclusion of electron correlation effect and stable crystal structure. Bandgap can be estimated as HOMO–LUMO energy gap. To enhance visible light response, nitrogen

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Solid Oxide Fuel Cell: Oxide Ion and Proton Conductionslectric energy from hydrogen molecule. Solid oxide fuel cell has been much expected, due to high efficiency of power generation. Solid oxide fuel cell is classified into oxide ion conducing type and proton conducting type. In oxide ion conducting type, oxide ion migrates through oxygen vacancy. Oxid

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lained. 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.?.978-981-13-5528-8978-981-10-5933-9

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