Quantum chemistry : a concise introduction for students of physics, chemistry, biochemistry and materials science /

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This book provides non-specialists with a basic understanding of the underlying concepts of quantum chemistry. It is both a text for second- or third-year undergraduates and a reference for researchers who need a quick introduction or refresher. All chemists and many biochemists, materials scientist...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Autor principal: Thakkar, Ajit J. (Autor)
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Bristol [England] (Temple Circus, Temple Way, Bristol BS1 6HG, UK) : IOP Publishing, [2021]
Edición:Third edition.
Colección:IOP (Series). Release 21.
IOP ebooks. 2021 collection.
Temas:
Quantum chemistry.
Quantum & theoretical chemistry.
Quantum science.
Acceso en línea:Texto completo
Tabla de Contenidos:
  • 1. Molecular symmetry
  • 1.1. Symmetry operations and elements
  • 1.2. How to classify molecules by symmetry?
  • 1.3. Implications of symmetry
  • 2. Basic quantum mechanics
  • 2.1. Wave functions specify a system's state
  • 2.2. Operators represent observables
  • 2.3. Schrödinger's equation
  • 2.4. Measured and average values
  • 3. Translation and vibration
  • 3.1. A particle in a wire
  • 3.2. A harmonic oscillator
  • 4. Symmetry and degeneracy
  • 4.1. A particle in a rectangular plate
  • 4.2. Symmetry leads to degeneracy
  • 4.3. Probabilities in degenerate states
  • 4.4. Are degenerate wave functions unique?
  • 4.5. Symmetry of wave functions
  • 5. Rotational motion
  • 5.1. A particle on a ring
  • 5.2. A particle on a sphere
  • 5.3. The rigid rotor model
  • 6. Electronic motion : the hydrogen atom
  • 6.1. The clamped nucleus approximation
  • 6.2. Atomic units and the electronic Hamiltonian
  • 6.3. The hydrogen atom
  • 6.4. Hydrogen-like ions
  • 6.5. Perturbation theory
  • 7. A molecular prototype : the hydrogen molecular-ion
  • 7.1. Introduction
  • 7.2. The LCAO model
  • 7.3. LCAO potential energy curves
  • 7.4. The variation method
  • 7.5. Beyond the LCAO model
  • 7.6. Vibrational force constant and dissociation energy
  • 7.7. Lessons for other molecules
  • 8. A mean field model for many-electron systems
  • 8.1. The helium atom
  • 8.2. Spin and the Pauli postulate
  • 8.3. Electron densities
  • 8.4. The Hartree-Fock model : assumptions and equations
  • 8.5. Atoms
  • 8.6. Diatomic molecules
  • 8.7. Limitations of the Hartree-Fock model
  • 9. The Hückel model
  • 9.1. The Hückel model : assumptions and equations
  • 9.2. Nonbranched chains
  • 9.3. Monocyclic rings
  • 9.4. Other planar conjugated hydrocarbons
  • 9.5. Charges, bond orders, and reactivity
  • 9.6. The Hückel model is not quantitative
  • 10. Handling electron correlation
  • 10.1. Electron correlation in two-electron systems
  • 10.2. Post-Hartree-Fock methods
  • 10.3. The Kohn-Sham model
  • 11. Computational quantum chemistry
  • 11.1. Everyone does computations now
  • 11.2. Practical calculations
  • 11.3. Selecting a basis set
  • 11.4. KS-DFT calculations
  • 11.5. Potential energy surfaces and properties
  • Appendices. Appendix A. Systems with time-independent potentials
  • Appendix B. Perturbation theory
  • Appendix C. Solving matrix Hartree-Fock equations
  • Appendix D. Reference material
  • Appendix E. Problem hints and solutions
  • Appendix F. Resources for study and exploration.

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