Computational Quantum Chemistry

Charles Quinn

238 pages, parution le 13/03/2002

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Résumé

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.

Contents

Preface

Essential atomic orbital theory
Numerical integration
Orthonormality
The hydrogen atom-numerical solutions
The helium atom and the self-consistent field
One- and two-electron diatoms

References
Index

Caractéristiques techniques

	PAPIER
Éditeur(s)	Academic Press
Auteur(s)	Charles Quinn
Parution	13/03/2002
Nb. de pages	238
Format	17 x 25
Couverture	Relié
Poids	779g
Intérieur	Quadri
EAN13	9780125696821
ISBN13	978-0-12-569682-1