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: San Rafael [California] (40 Oak Drive, San Rafael, CA, 94903, USA) : Morgan & Claypool Publishers, [2017]
Edición:Second edition.
Colección:IOP (Series). Release 3.
IOP concise physics.
Temas:
Quantum chemistry.
Chemical Physics.
SCIENCE / Chemistry / Physical & Theoretical.
Acceso en línea:Texto completo
Tabla de Contenidos:
  • Preface to the 2nd edition
  • 1. Molecular symmetry
  • 1.1. Symmetry operations and elements
  • 1.2. Classification of molecular 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 mode
  • 6. The hydrogen atom
  • 6.1. The Born-Oppenheimer approximation
  • 6.2. The electronic Hamiltonian
  • 6.3. The hydrogen atom
  • 6.4. Hydrogen-like ions
  • 7. A one-electron molecule : + H2
  • 7.1. The LCAO model
  • 7.2. LCAO potential energy curves
  • 7.3. The variation method
  • 7.4. Beyond the LCAO model
  • 7.5. Force constant and dissociation energy
  • 7.6. Excited states
  • 8. 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
  • 8.5. Atoms
  • 8.6. Diatomic molecules
  • 8.7. The Kohn-Sham model
  • 9. Qualitative MO theory
  • 9.1. The Hückel model
  • 9.2. Cumulenes
  • 9.3. Annulenes
  • 9.4. Other planar conjugated hydrocarbons
  • 9.5. Charges, bond orders, and reactivity
  • 9.6. The Hückel model is not quantitative
  • 10. Computational chemistry
  • 10.1. Everyone does computations now
  • 10.2. Practical calculations
  • 10.3. Ab initio post-Hartree-Fock methods
  • 10.4 KS-DFT calculations
  • 10.5. Selecting a basis set
  • Appendices. A. Reference material
  • B. Problem hints and solutions
  • C. Solving matrix Hartree-Fock equations.

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