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Methods of molecular quantum mechanics : an introduction to electronic molecular structure /
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...
| Clasificación: | Libro Electrónico |
|---|---|
| Autor principal: | |
| Formato: | Electrónico eBook |
| Idioma: | Inglés |
| Publicado: |
Chichester, U.K. :
Wiley,
2009.
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| Temas: | |
| Acceso en línea: | Texto completo |
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 | ||
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| 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. | |
| 590 | |a ProQuest Ebook Central |b Ebook Central Academic Complete | ||
| 650 | 0 | |a Quantum chemistry. | |
| 650 | 0 | |a Molecular structure. | |
| 650 | 0 | |a Electrons. | |
| 650 | 6 | |a Chimie quantique. | |
| 650 | 6 | |a Structure moléculaire. | |
| 650 | 6 | |a Électrons. | |
| 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.uam.elogim.com/lib/uam-ebooks/detail.action?docID=470630 |z Texto completo |
| 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. |
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