Coverart for item
The Resource Quantum Computational Chemistry : Modelling and Calculation for Functional Materials

Quantum Computational Chemistry : Modelling and Calculation for Functional Materials

Label
Quantum Computational Chemistry : Modelling and Calculation for Functional Materials
Title
Quantum Computational Chemistry
Title remainder
Modelling and Calculation for Functional Materials
Creator
Author
Subject
Language
eng
Summary
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
Member of
Cataloging source
EBLCP
http://library.link/vocab/creatorName
Onishi, Taku
Dewey number
540
Index
no index present
LC call number
QD1-999
Literary form
non fiction
Nature of contents
  • dictionaries
  • bibliography
http://library.link/vocab/subjectName
  • Quantum chemistry
  • Cheminformatics
Label
Quantum Computational Chemistry : Modelling and Calculation for Functional Materials
Instantiates
Publication
Note
7.9.2 Triplet Neutral Oxygen
Bibliography note
Includes bibliographical references
Carrier category
online resource
Carrier category code
  • cr
Carrier MARC source
rdacarrier
Content category
text
Content type code
  • txt
Content type MARC source
rdacontent
Contents
  • Preface; Acknowledgements; Contents; About the Author; Theoretical Background of Quantum Chemistry; 1 Quantum Theory; Abstract; 1.1 Matter and Atom; 1.2 Wave-Particle Duality; 1.3 Bohr Model; 1.4 Quantum Wave-Function; 1.5 Wave-Function Interpretation; 1.6 Schrödinger Equation; 1.7 Quantum Tiger; Further Readings; 2 Atomic Orbital; Abstract; 2.1 Hydrogenic Atom; 2.1.1 Schrödinger Equation; 2.1.2 Radial Wave-Function; 2.1.3 Angular Wave-Function; 2.1.4 Visualization of Hydrogenic Atomic Orbital; 2.2 Many-Electron Atom; 2.2.1 Schrödinger Equation; 2.2.2 Electron Spin; 2.2.3 Spin Orbital
  • 2.2.4 Total Wave-Function2.2.5 Building-Up Rule; Further Readings; 3 Hartree-Fock Method; Abstract; 3.1 Born-Oppenheimer Approximation; 3.2 Total Energy of n-Electron Atom; 3.3 Total Energy of n-Electron Molecule; 3.4 Hartree-Fock Equation; 3.5 Closed Shell System; 3.6 Open Shell System; 3.7 Orbital Energy Rule; Further Reading; 4 Basis Function; Abstract; 4.1 Hartree-Fock Matrix Equation; 4.1.1 Closed Shell System; 4.1.2 Open Shell System; 4.2 Initial Atomic Orbital; 4.3 Virtual Orbital; 4.4 Gaussian Basis Function; 4.5 Contraction; 4.6 Split-Valence Basis Function
  • 4.7 Polarization Basis Function4.8 Diffuse Basis Function; 4.9 Useful Basis Set; 4.9.1 Minimal Basis Set; 4.9.2 6-31G Basis Set; 4.9.3 Correlation-Consistent Basis Sets; 4.9.3.1 cc-PVXZ Basis Set; 4.9.3.2 aug-cc-pVXZ basis set; 4.9.4 Basis Set Selection; Further Readings; 5 Orbital Analysis; Abstract; 5.1 Chemical Bonding Rule; 5.2 Mulliken Population Analysis; 5.2.1 Charge Density Function; 5.2.2 Mulliken Charge Density; 5.2.2.1 Two-Electron System; 5.2.2.2 General System; 5.2.3 Summary; 5.3 Spin-Orbital Interaction; 5.3.1 Spin Angular Momentum; 5.3.2 Total Spin Angular Momentum
  • 5.3.3 Communication Relation5.3.4 Two-Electron System; 5.3.5 Three-Electron System; 5.3.6 Summary; 5.4 Natural Orbital; Further Readings; 6 Electron Correlation; Abstract; 6.1 Fermi Hole and Coulomb Hole; 6.2 Electron Correlation; 6.3 Configuration Interaction; 6.4 Coupled Cluster; 6.5 Density Functional Theory; Further Readings; Atomic Orbital, and Molecular Orbital of Diatomic Molecule; 7 Atomic Orbital Calculation; Abstract; 7.1 Hybridization of Initial Atomic Orbital; 7.2 Electron Configuration Rule; 7.3 Hydrogen Atom; 7.3.1 Proton; 7.3.2 Neutral Hydrogen; 7.3.3 Hydrogen Anion
  • 7.4 Helium Atom7.4.1 Neutral Helium; 7.4.2 Helium Cation; 7.4.3 Helium Anion; 7.5 Lithium Atom; 7.5.1 Divalent Lithium Cation; 7.5.2 Monovalent Lithium Cation; 7.5.3 Neutral Lithium; 7.5.4 Lithium Anion; 7.6 Boron Atom; 7.6.1 Doublet Electron Configuration; 7.6.2 Quartet Electron Configuration; 7.7 Carbon Atom; 7.7.1 Singlet Electron Configuration; 7.7.2 Triplet Electron Configuration; 7.7.3 Quintet Electron Configuration; 7.8 Nitrogen Atom; 7.8.1 Doublet Neutral Nitrogen; 7.8.2 Quintet Neutral Nitrogen; 7.8.3 Singlet Nitrogen Anion; 7.9 Oxygen Atom; 7.9.1 Singlet Neutral Oxygen
Control code
SPR1005008217
Extent
1 online resource (286 pages)
Form of item
online
Isbn
9789811059339
Media category
computer
Media MARC source
rdamedia
Media type code
  • c
Other control number
10.1007/978-981-10-5933-9
Specific material designation
remote
System control number
  • on1005008217
  • (OCoLC)1005008217
Label
Quantum Computational Chemistry : Modelling and Calculation for Functional Materials
Publication
Note
7.9.2 Triplet Neutral Oxygen
Bibliography note
Includes bibliographical references
Carrier category
online resource
Carrier category code
  • cr
Carrier MARC source
rdacarrier
Content category
text
Content type code
  • txt
Content type MARC source
rdacontent
Contents
  • Preface; Acknowledgements; Contents; About the Author; Theoretical Background of Quantum Chemistry; 1 Quantum Theory; Abstract; 1.1 Matter and Atom; 1.2 Wave-Particle Duality; 1.3 Bohr Model; 1.4 Quantum Wave-Function; 1.5 Wave-Function Interpretation; 1.6 Schrödinger Equation; 1.7 Quantum Tiger; Further Readings; 2 Atomic Orbital; Abstract; 2.1 Hydrogenic Atom; 2.1.1 Schrödinger Equation; 2.1.2 Radial Wave-Function; 2.1.3 Angular Wave-Function; 2.1.4 Visualization of Hydrogenic Atomic Orbital; 2.2 Many-Electron Atom; 2.2.1 Schrödinger Equation; 2.2.2 Electron Spin; 2.2.3 Spin Orbital
  • 2.2.4 Total Wave-Function2.2.5 Building-Up Rule; Further Readings; 3 Hartree-Fock Method; Abstract; 3.1 Born-Oppenheimer Approximation; 3.2 Total Energy of n-Electron Atom; 3.3 Total Energy of n-Electron Molecule; 3.4 Hartree-Fock Equation; 3.5 Closed Shell System; 3.6 Open Shell System; 3.7 Orbital Energy Rule; Further Reading; 4 Basis Function; Abstract; 4.1 Hartree-Fock Matrix Equation; 4.1.1 Closed Shell System; 4.1.2 Open Shell System; 4.2 Initial Atomic Orbital; 4.3 Virtual Orbital; 4.4 Gaussian Basis Function; 4.5 Contraction; 4.6 Split-Valence Basis Function
  • 4.7 Polarization Basis Function4.8 Diffuse Basis Function; 4.9 Useful Basis Set; 4.9.1 Minimal Basis Set; 4.9.2 6-31G Basis Set; 4.9.3 Correlation-Consistent Basis Sets; 4.9.3.1 cc-PVXZ Basis Set; 4.9.3.2 aug-cc-pVXZ basis set; 4.9.4 Basis Set Selection; Further Readings; 5 Orbital Analysis; Abstract; 5.1 Chemical Bonding Rule; 5.2 Mulliken Population Analysis; 5.2.1 Charge Density Function; 5.2.2 Mulliken Charge Density; 5.2.2.1 Two-Electron System; 5.2.2.2 General System; 5.2.3 Summary; 5.3 Spin-Orbital Interaction; 5.3.1 Spin Angular Momentum; 5.3.2 Total Spin Angular Momentum
  • 5.3.3 Communication Relation5.3.4 Two-Electron System; 5.3.5 Three-Electron System; 5.3.6 Summary; 5.4 Natural Orbital; Further Readings; 6 Electron Correlation; Abstract; 6.1 Fermi Hole and Coulomb Hole; 6.2 Electron Correlation; 6.3 Configuration Interaction; 6.4 Coupled Cluster; 6.5 Density Functional Theory; Further Readings; Atomic Orbital, and Molecular Orbital of Diatomic Molecule; 7 Atomic Orbital Calculation; Abstract; 7.1 Hybridization of Initial Atomic Orbital; 7.2 Electron Configuration Rule; 7.3 Hydrogen Atom; 7.3.1 Proton; 7.3.2 Neutral Hydrogen; 7.3.3 Hydrogen Anion
  • 7.4 Helium Atom7.4.1 Neutral Helium; 7.4.2 Helium Cation; 7.4.3 Helium Anion; 7.5 Lithium Atom; 7.5.1 Divalent Lithium Cation; 7.5.2 Monovalent Lithium Cation; 7.5.3 Neutral Lithium; 7.5.4 Lithium Anion; 7.6 Boron Atom; 7.6.1 Doublet Electron Configuration; 7.6.2 Quartet Electron Configuration; 7.7 Carbon Atom; 7.7.1 Singlet Electron Configuration; 7.7.2 Triplet Electron Configuration; 7.7.3 Quintet Electron Configuration; 7.8 Nitrogen Atom; 7.8.1 Doublet Neutral Nitrogen; 7.8.2 Quintet Neutral Nitrogen; 7.8.3 Singlet Nitrogen Anion; 7.9 Oxygen Atom; 7.9.1 Singlet Neutral Oxygen
Control code
SPR1005008217
Extent
1 online resource (286 pages)
Form of item
online
Isbn
9789811059339
Media category
computer
Media MARC source
rdamedia
Media type code
  • c
Other control number
10.1007/978-981-10-5933-9
Specific material designation
remote
System control number
  • on1005008217
  • (OCoLC)1005008217

Library Locations

Processing Feedback ...