Quantum Mechanics in Chemistry

Título: Quantum Mechanics in Chemistry

Autor: Jack Simons, Jeff Nichols

Sinopse: Section 1 The Basic Tools of Quantum Mechanics 1 Quantum Mechanics describes matter in terms of wavefunctions and energy levels Physical measurements are described in terms of operators acting on wavefunctions I Operators, Wavefunctions, and the Schrodinger Equation II Examples of Solving the Schrodinger Equation III The Physical Relevance of Wavefunctions, Operators, and Eigenvalues 2 Approximation methods can be used when exact solutions to the Schrodinger equation can not be found I The Variational Method II Perturbation Theory III Example Applications of Variational and Perturbation Methods 3 The Application of the Schrodinger equation to the motions of electrons and nuclei in a molecule lead to the chemists' picture of electronic energy surfaces on which vibration and rotation occurs and among which transitions take place I The Born-Oppenheimer Separation of Electronic and Nuclear Motions II Rotation and Vibration of Diatomic Molecules III Rotation of Polyatomic Molecules IV Summary Summary Section 1 Exercises and Problems and Solutions Section 2 Simple Molecular Orbital Theory 4 Valence atomic orbitals on neighboring atoms combine to form bonding, non-bonding, and antibonding molecular orbitals I Atomic Orbitals II Molecular Orbitals 5 Molecular orbitals possess specific topology, symmetry, and energy-level patterns I Orbital Interaction Topology II Orbital Symmetry 6 Along "reaction paths", orbitals can be connected one-to-one according to their symmetries and energies This is the origin of the Woodward-Hoffman rules I Reduction in Symmetry Along Reaction Paths II Orbital Correlation Diagrams - Origins of the Woodward-Hoffman Rules 7 The most elementary molecular orbital models contain symmetry, nodal pattern, and approximate energy information I The LCAO-MO Expansion and the Orbital-Level Schrodinger Equation II Determining the Effective Potential V Section 2 Exercises and Problems and Solutions Section 3 Electronic Configurations, Term Symbols, and States 8 Electrons are placed into orbital to form configurations, each of which can be labeled by its symmetry The configurations may "interact" strongly if they have similar energies The mean-field model, which forms the basis of chemists' pictures of electronic structure of molecules, is not very accurate I Orbitals Do Not Provide the Complete Picture Their Occupancy by the N-Electrons Must Be Specified II Even N-Electron Configurations Are Not Mother Nature's True Energy States III Mean-Field Model IV Configuration Interaction (CI) Describes the Correct Electronic States 9 Electronic wavefunctions must be constructed to have permutational antisymmetry because the N-electrons are indistinguishable Fermions I Electronic Configurations II Antisymmetric Wavefunctions 10 Electronic wavefunctions must also possess proper symmetry These include angular momoentum and point group symmetries I Angular Momentum Symmetry and Strategies for Angular Momentum Coupling II Atomic Term Symbols and Wavefunctions III Linear Molecule Term Symbols and Wavefunctions IV Non-linear Molecule Term Symbols and Wavefunctions V Summary 11 One must be able to evaluate the matrix elements among properly symmetry adapted N-electron configuration functions for any operator, the electronic Hamiltonian in particular The Slater-Condon rules provide this capability I CSF's Are Used to Express the Full.

Contexto da obra

Quando a classificação é mais ampla, o contexto do livro costuma depender ainda mais de autoria, tema e edição. “Quantum Mechanics in Chemistry”, de Jack Simons, Jeff Nichols, publicado pela editora OUP USA, em 1997 e com 688 páginas, integra a categoria Livros Variados. Por isso, autoria, edição e tema acabam tendo ainda mais peso na forma de apresentar o livro.

Editora: OUP USA

Páginas: 688

Ano: 1997

Edição: 1

Linguagem: pt_BR

ISBN: 9780195082005

ISBN13: 9780195082005