This text offers an introduction to the fundamentals of quantum mechanics as they apply to chemistry. The second part of the book provides introductions to molecular spectroscopy, chemical dynamics, and computational chemistry applied to the treatment of electronic structures of atoms, molecules, radicals, and ions.
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'... most suitable for postgraduate students specialising in quantum chemistry in the British University system!' Aslib Book Guide, Vol. 62, No. 9, September 1997
Good books on quantum mechanics in chemistry are always welcome. ... This well-written text provides a good basis to standard quantum chemistry. ( Nature, vol.388, 31 July 1997)
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Descrizione libro Oxford University Press. Hardcover. Condizione libro: New. 0195082001 New Condition. Codice libro della libreria NEW4.0072444
Descrizione libro Oxford University Press, 1997. Hardcover. Condizione libro: New. Codice libro della libreria P110195082001
Descrizione libro Oxford Univ Pr on Demand, 1997. Hardcover. Condizione libro: Brand New. 1st edition. 612 pages. 10.50x7.00x1.25 inches. In Stock. Codice libro della libreria 4-0195082001
Descrizione libro Oxford University Press, USA, 1997. Hardcover. Condizione libro: New. 1. Codice libro della libreria DADAX0195082001
Descrizione libro Oxford University Press, 1997. Hardcover. Condizione libro: New. book. Codice libro della libreria 0195082001
Descrizione libro Oxford University Press, 1997. Condizione libro: New. Brand New, Unread Copy in Perfect Condition. A+ Customer Service! Summary: Section 1 The Basic Tools of Quantum Mechanics1. 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 EquationII. Examples of Solving the Schrodinger EquationIII. The Physical Relevance of Wavefunctions, Operators, and Eigenvalues2. Approximation methods can be used when exact solutions to the Schrodinger equation can not be found.I. The Variational MethodII. Perturbation TheoryIII. Example Applications of Variational and Perturbation Methods3. 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 MotionsII. Rotation and Vibration of Diatomic MoleculesIII. Rotation of Polyatomic MoleculesIV. SummarySummarySection 1 Exercises and Problems and SolutionsSection 2 Simple Molecular Orbital Theory4. Valence atomic orbitals on neighboring atoms combine to form bonding, non-bonding, and antibonding molecular orbitals.I. Atomic OrbitalsII. Molecular Orbitals5. Molecular orbitals possess specific topology, symmetry, and energy-level patterns.I. Orbital Interaction TopologyII. Orbital Symmetry6. 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 PathsII. Orbital Correlation Diagrams - Origins of the Woodward-Hoffman Rules7. The most elementary molecular orbital models contain symmetry, nodal pattern, and approximate energy information.I. The LCAO-MO Expansion and the Orbital-Level Schrodinger EquationII. Determining the Effective Potential VSection 2 Exercises and Problems and SolutionsSection 3 Electronic Configurations, Term Symbols, and States8. 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 veryaccurate.I. Orbitals Do Not Provide the Complete Picture; Their Occupancy by the N-Electrons Must Be SpecifiedII. Even N-Electron Configurations Are Not Mother Nature''s True Energy StatesIII. Mean-Field ModelIV. Configuration Interaction (CI) Describes the Correct Electronic States9. Electronic wavefunctions must be constructed to have permutational antisymmetry because the N-electrons are indistinguishable Fermions.I. Electronic ConfigurationsII. Antisymmetric Wavefunctions10. Electronic wavefunctions must also possess proper symmetry. These include angular momoentum and point group symmetries.I. Angular Momentum Symmetry and Strategies for Angular Momentum CouplingII. Atomic Term Symbols and WavefunctionsIII. Linear Molecule Term Symbols and WavefunctionsIV. Non-linear Molecule Term Symbols and WavefunctionsV. Summary11. 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 N-Electron WavefunctionII. The Slater-Condon Rules Give Expressions for the Operator Matrix Elements Among the CSF''sIII. Examples of Applying the Slater-Condon RulesIV. Summary12. Along "reaction paths", configurations can be connected one-to-one according to their symmetries and energies. This is another part of the Woodward-Hoffmann rules.I. Concepts of Configuration and State EnergiesII. Mixing of Covalent and Ionic ConfigurationsIII. Various Types of Configuration MixingSection 3 Exercises and Problems and Solutions. Codice libro della libreria ABE_book_new_0195082001