Computational quantum chemistry II : the group theory calculator /

Modern Computational Quantum Chemistry is indispensable for research in the chemical sciences. Computational Quantum Chemistry II - The Group Theory Calculator describes the group theory that the authors have developed in the past twenty-five years and illustrates how this approach, known as the �...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Autor principal: Quinn, Charles M.
Otros Autores: Fowler, P. W., Redmond, David B.
Formato: Electrónico eBook
Idioma:Inglés
Publicado: San Diego, Calif. : Academic Press, �2005.
Temas:
Quantum chemistry > Data processing.
Combinatorial group theory.
Chimie quantique > Informatique.
Th�eorie combinatoire des groupes.
SCIENCE > Chemistry > Physical & Theoretical.
Combinatorial group theory
Quantum chemistry > Data processing
Acceso en línea:Texto completo
Tabla de Contenidos:
  • 1. Operating instructions for the Group Theory Calculator.
  • 2. Geometry, orbits and decorations.
  • 3. Decorations of orbits using local functions: reducible characters for s, p, d ... local functions; central polynomial functions as basis sets for the irreducible representations of the point groups; the construction of group orbitals.
  • 4. Symmetrized powers and their applications.
  • 1. Operating instructions for the Group Theory Calculator
  • 2. Geometry, orbits and decorations
  • 3. Decorations of orbits using local functions ...
  • 4. Symmetrical powers and their applications
  • Appendix 1. The icosahedral harmonics
  • Appendix 2. Quantum chemistry on an EXCEL spreadsheet
  • Appendix 3. Sample input files for the ApianusII.exe and FunctionalPlot.exe programmes on the CDROM
  • Bibliographys
  • Index.

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