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000823752 0247_ $$a10.1007/978-981-10-5933-9$$2doi
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000823752 049__ $$aISEA
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000823752 1001_ $$aOnishi, Taku.
000823752 24510 $$aQuantum Computational Chemistry :$$bModelling and Calculation for Functional Materials.
000823752 264_1 $$aSingapore :$$bSpringer Singapore,$$c2017.
000823752 300__ $$a1 online resource (286 pages)
000823752 336__ $$atext$$btxt$$2rdacontent
000823752 337__ $$acomputer$$bc$$2rdamedia
000823752 338__ $$aonline resource$$bcr$$2rdacarrier
000823752 347__ $$atext file$$bPDF$$2rda
000823752 500__ $$a7.9.2 Triplet Neutral Oxygen.
000823752 504__ $$aIncludes bibliographical references.
000823752 5050_ $$aPreface; Acknowledgements; Contents; About the Author; Theoretical Background of Quantum Chemistry; 1 Quantum Theory; Abstract; 1.1 Matter and Atom; 1.2 Wave-Particle Duality; 1.3 Bohr Model; 1.4 Quantum Wave-Function; 1.5 Wave-Function Interpretation; 1.6 Schrödinger Equation; 1.7 Quantum Tiger; Further Readings; 2 Atomic Orbital; Abstract; 2.1 Hydrogenic Atom; 2.1.1 Schrödinger Equation; 2.1.2 Radial Wave-Function; 2.1.3 Angular Wave-Function; 2.1.4 Visualization of Hydrogenic Atomic Orbital; 2.2 Many-Electron Atom; 2.2.1 Schrödinger Equation; 2.2.2 Electron Spin; 2.2.3 Spin Orbital.
000823752 5058_ $$a2.2.4 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.
000823752 5058_ $$a4.7 Polarization Basis Function4.8 Diffuse Basis Function; 4.9 Useful Basis Set; 4.9.1 Minimal Basis Set; 4.9.2 6-31G Basis Set; 4.9.3 Correlation-Consistent Basis Sets; 4.9.3.1 cc-PVXZ Basis Set; 4.9.3.2 aug-cc-pVXZ basis set; 4.9.4 Basis Set Selection; Further Readings; 5 Orbital Analysis; Abstract; 5.1 Chemical Bonding Rule; 5.2 Mulliken Population Analysis; 5.2.1 Charge Density Function; 5.2.2 Mulliken Charge Density; 5.2.2.1 Two-Electron System; 5.2.2.2 General System; 5.2.3 Summary; 5.3 Spin-Orbital Interaction; 5.3.1 Spin Angular Momentum; 5.3.2 Total Spin Angular Momentum.
000823752 5058_ $$a5.3.3 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.
000823752 5058_ $$a7.4 Helium Atom7.4.1 Neutral Helium; 7.4.2 Helium Cation; 7.4.3 Helium Anion; 7.5 Lithium Atom; 7.5.1 Divalent Lithium Cation; 7.5.2 Monovalent Lithium Cation; 7.5.3 Neutral Lithium; 7.5.4 Lithium Anion; 7.6 Boron Atom; 7.6.1 Doublet Electron Configuration; 7.6.2 Quartet Electron Configuration; 7.7 Carbon Atom; 7.7.1 Singlet Electron Configuration; 7.7.2 Triplet Electron Configuration; 7.7.3 Quintet Electron Configuration; 7.8 Nitrogen Atom; 7.8.1 Doublet Neutral Nitrogen; 7.8.2 Quintet Neutral Nitrogen; 7.8.3 Singlet Nitrogen Anion; 7.9 Oxygen Atom; 7.9.1 Singlet Neutral Oxygen.
000823752 506__ $$aAccess limited to authorized users.
000823752 520__ $$aThis book is for both theoretical and experimental chemists to begin quantum molecular orbital calculations for functional materials. First, the theoretical background including the molecular orbital calculation method and modelling are explained. This is followed by an explanation of how to do modelling and calculation and to interpret calculated molecular orbitals, with many research examples in the field of batteries, catalysts, organic molecules and biomolecules. Finally, future trends in computational chemistry are introduced.
000823752 588__ $$aDescription based on print version record.
000823752 650_0 $$aQuantum chemistry.
000823752 650_0 $$aCheminformatics.
000823752 77608 $$iPrint version:$$aOnishi, Taku.$$tQuantum Computational Chemistry : Modelling and Calculation for Functional Materials.$$dSingapore : Springer Singapore, ©2017$$z9789811059322
000823752 852__ $$bebk
000823752 85640 $$3SpringerLink$$uhttps://univsouthin.idm.oclc.org/login?url=http://link.springer.com/10.1007/978-981-10-5933-9$$zOnline Access$$91397441.1
000823752 909CO $$ooai:library.usi.edu:823752$$pGLOBAL_SET
000823752 980__ $$aEBOOK
000823752 980__ $$aBIB
000823752 982__ $$aEbook
000823752 983__ $$aOnline
000823752 994__ $$a92$$bISE