Quantum Computational Chemistry Modelling and Calculation for Functional Materials /

• Main Author: Onishi, Taku (Author, http://id.loc.gov/vocabulary/relators/aut)
• Corporate Author: SpringerLink (Online service)
• Format: Electronic eBook
• Language: English
• Published: Singapore : Springer Singapore : Imprint: Springer, 2018.
• Edition: 1st ed. 2018.
• Subjects: Chemistry, Physical and theoretical.; Electrochemistry.; Catalysis.; Organic chemistry.; Theoretical and Computational Chemistry.; Organic Chemistry.

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 mode...

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. .