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

Mostrar otras versiones (2)

This book is designed to help the non-specialist user of spectroscopic measurements and electronic structure computations to achieve a basic understanding of the underlying concepts of quantum chemistry. The book can be used to teach introductory quantum chemistry to second-or third-year undergradua...

Descripción completa

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, [2014]
Colección:IOP (Series). Release 1.
IOP concise physics.
Temas:
Quantum chemistry.
Chemical Physics.
SCIENCE / Chemistry / Physical & Theoretical.
Acceso en línea:Texto completo
Tabla de Contenidos:
  • Preface
  • Molecular symmetry
  • Symmetry operations and elements
  • Classification of molecular symmetry
  • Implications of symmetry
  • Basic quantum mechanics
  • Wave functions specify a system's state
  • Operators represent observables
  • Schrödinger's equation
  • Measured and average values
  • Translation and vibration
  • A particle in a wire
  • A harmonic oscillator
  • Symmetry and degeneracy
  • A particle in a rectangular plate
  • Symmetry leads to degeneracy
  • Probabilities in degenerate states
  • Are degenerate wave functions unique?
  • Symmetry of wave functions
  • Rotational motion
  • A particle on a ring
  • A particle on a sphere
  • The rigid rotor model
  • The hydrogen atom
  • The Born-Oppenheimer approximation
  • The electronic Hamiltonian
  • The hydrogen atom
  • Hydrogen-like ions
  • A one-electron molecule : H+2
  • The LCAO model
  • LCAO potential energy curves
  • The variation method
  • Beyond the LCAO model
  • Force constant and dissociation energy
  • Excited states
  • Many-electron systems
  • The helium atom
  • Spin and the Pauli postulate
  • Electron densities
  • The Hartree-Fock model
  • Atoms
  • Diatomic molecules
  • The Kohn-Sham model
  • Qualitative MO theory
  • The Hückel model
  • Cumulenes
  • Annulenes
  • Other planar conjugated hydrocarbons
  • Charges, bond orders, and reactivity
  • The Hückel model is not quantitative
  • Computational chemistry
  • Computations are now routine
  • So many choices to be made
  • Practical calculations
  • Appendices
  • A. Reference material
  • B. Problem hints and solutions.

Ejemplares similares