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Computational Quantum Chemistry: An Interactive Introduction to Basis Set Theory

Computational Quantum Chemistry: An Interactive Introduction to Basis Set Theory

          
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About the Book

Computational Quantum Chemistry removes much of the mystery of modern computer programs for molecular orbital calculations by showing how to develop Excel spreadsheets to perform model calculations and investigate the properties of basis sets. Using the book together with the CD-ROM provides a unique interactive learning tool. In addition, because of the integration of theory with working examples on the CD-ROM, the reader can apply advanced features available in the spreadsheet to other applications in chemistry, physics, and a variety of disciplines that require the solution of differential equations.This book and CD-ROM makes a valuable companion for instructors, course designers, and students. It is suitable for direct applications in practical courses in theoretical chemistry and atomic physics, as well as for teaching advanced features of Excel in IT courses.

Table of Contents:
Preface1 Essential Atomic Orbital Theory 1.1 Atomic Orbitals for the Hydrogen Atom 1.2 Radial Distribution Functions for the Hydrogen Atom 1.3 Radial Wave Functions for Many-Electron Atoms 1.4 Slater-Type Orbitals 1.5 Gaussian-Type Functions—the


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Product Details
  • ISBN-13: 9780125696821
  • Publisher: Elsevier Science Publishing Co Inc
  • Publisher Imprint: Academic Press Inc
  • Height: 254 mm
  • No of Pages: 237
  • Weight: 780 gr
  • ISBN-10: 0125696825
  • Publisher Date: 28 Feb 2002
  • Binding: Hardback
  • Language: English
  • Sub Title: An Interactive Introduction to Basis Set Theory
  • Width: 793.786 mm


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Computational Quantum Chemistry: An Interactive Introduction to Basis Set Theory
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