Computational chemistry workbook : learning through examples /

Detalles Bibliográficos
Autor principal: Heine, Thomas
Otros Autores: Joswig, Jan-Ole (coaut.), Gelessus, Achim (coaut.)
Formato: Software Libro
Lenguaje:English
Publicado: Weinheim : Wiley-VCH, c2009.
Materias:
Química > Matemáticas.
Química > Procesamiento de datos.
Química > Simulación por computadoras.
Acceso en línea:Tabla de contenido
Inhaltstext
Tabla de contenido
Información biográfica
Tabla de Contenidos:
  • Introduction
  • Molecular coordinates and symmetry
  • Vibrations of diatomic molecules: the harmonic approximation
  • Vibrations of diatomic molecules: the Schrödinger equation
  • Atomic orbitals
  • Ionization potentials and electron affinities of atoms
  • Hückel molecular orbital theory: stability of conjugated carbon systems
  • Hückel molecular orbital theory: bond order, charge order, and molecular orbitals
  • Geometry optimization of a diatomic molecule
  • The electron spin
  • Vibrational spectroscopy
  • Vibrational spectroscopy and character tables - advanced topics
  • Ionization potential and electron affinities of molecules
  • Thermochemistry
  • Molecular dynamics - basic concepts
  • Molecular dynamics and basic thermodynamics
  • Molecular dynamics - simulated annealing
  • Appendix. The computational chemistry software delivered with this book.

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