E-raamat: Computational Quantum Chemistry: An Interactive Introduction to Basis Set Theory

Applying spreadsheet technology to the numerical analysis of atomic and molecular orbital calculations, Quinn (chemistry, National U. of Ireland) demonstrates the fundamental concepts of basic set theory. Chapters cover numerical integration, orthonormality, numerical solutions related to the hydrogen atom, the helium atom and the self-consistent field, and one- and two-electron diatoms. The CD-ROM contains interactive EXCEL spreadsheet files mirroring the illustrations in the text. Annotation c. Book News, Inc., Portland, OR (booknews.com)

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.