Methods of molecular quantum mechanics : an introduction to electronic molecular structure

Methods of molecular quantum mechanics : an introduction to electronic molecular structure / Valerio Magnasco.

This provides an advanced text introducing graduate students to the mathematical foundations of methods needed to do working applications in molecular quantum mechanics. It contains a consistent use of atomic units from the very beginning for simplifying mathematical formulae, and presents a unified...

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Bibliographic Details
Main Author: Magnasco, Valerio
Format: eBook
Language:English
Published: Chichester, U.K. : Wiley, 2009.
Subjects:
Quantum chemistry.
Molecular structure.
Electrons.
molecular structure.
SCIENCE > Chemistry > Physical & Theoretical.
Electrons
Molecular structure
Quantum chemistry
Online Access:Click for online access

MARC

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100 1 |a Magnasco, Valerio. 
245 1 0 |a Methods of molecular quantum mechanics :  |b an introduction to electronic molecular structure /  |c Valerio Magnasco. 
264 1 |a Chichester, U.K. :  |b Wiley,  |c 2009. 
300 |a 1 online resource (xiv, 283 pages) :  |b illustrations 
336 |a text  |b txt  |2 rdacontent 
337 |a computer  |b c  |2 rdamedia 
338 |a online resource  |b cr  |2 rdacarrier 
504 |a Includes bibliographical references and indexes. 
505 0 |6 880-01  |a Principles -- Matrices -- Atomic Orbitals -- Variation Method -- Spin -- Antisymmetry of Many-Electron Wavefunctions -- Self-consistent-field Calculations and Model Hamiltonians -- Post-Hartree-Fock Methods -- Valence Bond Theory and the Chemical Bond -- Elements of Rayleigh-Schroedinger Perturbation Theory -- Atomic and Molecular Interactions -- Symmetry. 
520 |a This provides an advanced text introducing graduate students to the mathematical foundations of methods needed to do working applications in molecular quantum mechanics. It contains a consistent use of atomic units from the very beginning for simplifying mathematical formulae, and presents a unified presentation of basic elements of atomic and molecular interactions, with particular emphasis on practical use of second-order calculation techniques. 
588 0 |a Print version record. 
650 0 |a Quantum chemistry. 
650 0 |a Molecular structure. 
650 0 |a Electrons. 
650 7 |a molecular structure.  |2 aat 
650 7 |a SCIENCE  |x Chemistry  |x Physical & Theoretical.  |2 bisacsh 
650 7 |a Electrons  |2 fast 
650 7 |a Molecular structure  |2 fast 
650 7 |a Quantum chemistry  |2 fast 
758 |i has work:  |a Methods of molecular quantum mechanics (Text)  |1 https://id.oclc.org/worldcat/entity/E39PCFTCk7vy4qmyfpy83Gd333  |4 https://id.oclc.org/worldcat/ontology/hasWork 
776 0 8 |i Print version:  |a Magnasco, Valerio.  |t Methods of molecular quantum mechanics.  |d Chichester, U.K. : Wiley, 2009  |z 9780470684429  |w (DLC) 2009031405  |w (OCoLC)429027123 
856 4 0 |u https://ebookcentral.proquest.com/lib/holycrosscollege-ebooks/detail.action?docID=470630  |y Click for online access 
880 0 0 |6 505-01/(S  |g Machine generated contents note:  |g 1.  |t Principles --  |g 1.1.  |t Orbital Model --  |g 1.2.  |t Mathematical Methods --  |g 1.2.1.  |t Dirac Notation --  |g 1.2.2.  |t Normalization --  |g 1.2.3.  |t Orthogonality --  |g 1.2.4.  |t Set of Orthonormal Functions --  |g 1.2.5.  |t Linear Independence --  |g 1.2.6.  |t Basis Set --  |g 1.2.7.  |t Linear Operators --  |g 1.2.8.  |t Sum and Product of Operators --  |g 1.2.9.  |t Eigenvalue Equation --  |g 1.2.10.  |t Hermitian Operators --  |g 1.2.11.  |t Anti-Hermitian Operators --  |g 1.2.12.  |t Expansion Theorem --  |g 1.2.13.  |t From Operators to Matrices --  |g 1.2.14.  |t Properties of the Operator Δ --  |g 1.2.15.  |t Transformations in Coordinate Space --  |g 1.3.  |t Basic Postulates --  |g 1.3.1.  |t Correspondence between Physical Observables and Hermitian Operators --  |g 1.3.2.  |t State Function and Average Value of Observables --  |g 1.3.3.  |t Time Evolution of the State Function --  |g 1.4.  |t Physical Interpretation of the Basic Principles --  |g 2.  |t Matrices --  |g 2.1.  |t Definitions and Elementary Properties --  |g 2.2.  |t Properties of Determinants --  |g 2.3.  |t Special Matrices --  |g 2.4.  |t Matrix Eigenvalue Problem --  |g 3.  |t Atomic Orbitals --  |g 3.1.  |t Atomic Orbitals as a Basis for Molecular Calculations --  |g 3.2.  |t Hydrogen-like Atomic Orbitals --  |g 3.2.1.  |t Choice of an Appropriate Coordinate System --  |g 3.2.2.  |t Solution of the Radial Equation --  |g 3.2.3.  |t Solution of the Angular Equation --  |g 3.2.4.  |t Some Properties of the Hydrogen-like Atomic Orbitals --  |g 3.2.5.  |t Real Form of the Atomic Orbitals --  |g 3.3.  |t Slater-type Orbitals --  |g 3.4.  |t Gaussian-type Orbitals --  |g 3.4.1.  |t Spherical Gaussians --  |g 3.4.2.  |t Cartesian Gaussians --  |g 4.  |t Variation Method --  |g 4.1.  |t Variational Principles --  |g 4.2.  |t Nonlinear Parameters --  |g 4.2.1.  |t Ground State of the Hydrogenic System --  |g 4.2.2.  |t First Excited State of Spherical Symmetry of the Hydrogenic System --  |g 4.2.3.  |t First Excited 2p State of the Hydrogenic System --  |g 4.2.4.  |t Ground State of the He-like System --  |g 4.3.  |t Linear Parameters and the Ritz Method --  |g 4.4.  |t Applications of the Ritz Method --  |g 4.4.1.  |t First 1s2s Excited State of the He-like Atom --  |g 4.4.2.  |t First 1s2p State of the He-like Atom --  |t Appendix: The Integrals J, K, J' and K' --  |g 5.  |t Spin --  |g 5.1.  |t Zeeman Effect --  |g 5.2.  |t Pauli Equations for One-electron Spin --  |g 5.3.  |t Dirac Formula for N-electron Spin --  |g 6.  |t Antisymmetry of Many-electron Wavefunctions --  |g 6.1.  |t Antisymmetry Requirement and the Pauli Principle --  |g 6.2.  |t Slater Determinants --  |g 6.3.  |t Distribution Functions --  |g 6.3.1.  |t One- and Two-electron Distribution Functions --  |g 6.3.2.  |t Electron and Spin Densities --  |g 6.4.  |t Average Values of Operators --  |g 7.  |t Self-consistent-field Calculations and Model Hamiltonians --  |g 7.1.  |t Elements of Hartree-Fock Theory for Closed Shells --  |g 7.1.1.  |t Fock-Dirac Density Matrix --  |g 7.1.2.  |t Electronic Energy Expression --  |g 7.2.  |t Roothaan Formulation of the LCAO-MO-SCF Equations --  |g 7.3.  |t Molecular Self-consistent-field Calculations --  |g 7.4.  |t Huckel Theory --  |g 7.4.1.  |t Ethylene (N = 2) --  |g 7.4.2.  |t Allyl Radical (N = 3) --  |g 7.4.3.  |t Butadiene (N = 4) --  |g 7.4.4.  |t Cyclobutadiene (N = 4) --  |g 7.4.5.  |t Hexatriene (N = 6) --  |g 7.4.6.  |t Benzene (N = 6) --  |g 7.5.  |t Model for the One-dimensional Crystal --  |g 8.  |t Post-Hartree-Fock Methods --  |g 8.1.  |t Configuration Interaction --  |g 8.2.  |t Multiconfiguration Self-consistent-field --  |g 8.3.  |t Møller-Plesset Theory --  |g 8.4.  |t MP2-R12 Method --  |g 8.5.  |t CC-R12 Method --  |g 8.6.  |t Density Functional Theory --  |g 9.  |t Valence Bond Theory and the Chemical Bond --  |g 9.1.  |t Born-Oppenheimer Approximation --  |g 9.2.  |t Hydrogen Molecule H2 --  |g 9.2.1.  |t Molecular Orbital Theory --  |g 9.2.2.  |t Heitler-London Theory --  |g 9.3.  |t Origin of the Chemical Bond --  |g 9.4.  |t Valence Bond Theory and the Chemical Bond --  |g 9.4.1.  |t Schematization of Valence Bond Theory --  |g 9.4.2.  |t Schematization of Molecular Orbital Theory --  |g 9.4.3.  |t Advantages of the Valence Bond Method --  |g 9.4.4.  |t Disadvantages of the Valence Bond Method --  |g 9.4.5.  |t Construction of Valence Bond Structures --  |g 9.5.  |t Hybridization and Molecular Structure --  |g 9.5.1.  |t H2O Molecule --  |g 9.5.2.  |t Properties of Hybridization --  |g 9.6.  |t Pauling's Formula for Conjugated and Aromatic Hydrocarbons --  |g 9.6.1.  |t Ethylene (One π-Bond, n = 1) --  |g 9.6.2.  |t Cyclobutadiene (n = 2) --  |g 9.6.3.  |t Butadiene (Open Chain, n = 2) --  |g 9.6.4.  |t Allyl Radical (N = 3) --  |g 9.6.5.  |t Benzene (n = 3) --  |g 10.  |t Elements of Rayleigh-Schroedinger Perturbation Theory --  |g 10.1.  |t Rayleigh-Schroedinger Perturbation Equations up to Third Order --  |g 10.2.  |t First-order Theory --  |g 10.3.  |t Second-order Theory --  |g 10.4.  |t Approximate E2 Calculations: The Hylleraas Functional --  |g 10.5.  |t Linear Pseudostates and Molecular Properties --  |g 10.5.1.  |t Single Pseudostate --  |g 10.5.2.  |t N-term Approximation --  |g 10.6.  |t Quantum Theory of Magnetic Susceptibilities --  |g 10.6.1.  |t Diamagnetic Susceptibilities --  |g 10.6.2.  |t Paramagnetic Susceptibilities --  |t Appendix: Evaluation of π and ε --  |g 11.  |t Atomic and Molecular Interactions --  |g 11.1.  |t H-H Nonexpanded Interactions up to Second Order --  |g 11.2.  |t H-H Expanded Interactions up to Second Order --  |g 11.3.  |t Molecular Interactions --  |g 11.3.1.  |t Nonexpanded Energy Corrections up to Second Order --  |g 11.3.2.  |t Expanded Energy Corrections up to Second Order --  |g 11.3.3.  |t Other Expanded Interactions --  |g 11.4.  |t Van der Waals and Hydrogen Bonds --  |g 11.5.  |t Keesom Interaction --  |g 12.  |t Symmetry --  |g 12.1.  |t Molecular Symmetry --  |g 12.2.  |t Group Theoretical Methods --  |g 12.2.1.  |t Isomorphism --  |g 12.2.2.  |t Conjugation and Classes --  |g 12.2.3.  |t Representations and Characters --  |g 12.2.4.  |t Three Theorems on Irreducible Representations --  |g 12.2.5.  |t Number of Irreps in a Reducible Representation --  |g 12.2.6.  |t Construction of Symmetry-adapted Functions --  |g 12.3.  |t Illustrative Examples --  |g 12.3.1.  |t Use of Symmetry in Ground-state H20 (1A1) --  |g 12.3.2.  |t Use of Symmetry in Ground-state NH3 (1A1) --  |t References. 
903 |a EBC-AC 
994 |a 92  |b HCD 

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