Computational Quantum Chemistry : an Interactive Introduction to Basis Set Theory.

This textbook is an interactive learning tool in which the power of EXCEL spreadsheet technology is applied to make plain the fundamentals of basis set theory in atomic and molecular orbital calculations. Spreadsheet calculations are provided on the accompanying CD-ROM.

Detalles Bibliográficos
Clasificación:Libro Electrónico
Autor principal: Quinn, Martin
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Burlington : Elsevier, 2002.
Temas:
Quantum chemistry > Data processing.
Gaussian basis sets (Quantum mechanics)
Chimie quantique > Informatique.
Ensembles de bases de Gauss (Mécanique quantique)
Quantum chemistry > Data processing
Acceso en línea:Texto completo
Tabla de Contenidos:
  • Front Cover; Computational Quantum Chemistry; Copyright Page; Contents; Preface; Chapter 1. Essential atomic orbital theory; Chapter 2. Numerical integration; Chapter 3. Orthonormality; Chapter 4. The hydrogen atom
  • numerical solutions; Chapter 5. The helium atom and the self-consistent field; Chapter 6. One- and two-electron diatoms; References; Index.

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