Computational Quantum Chemistry : An Interactive Introduction to Basis Set Theory.
Title:
Computational Quantum Chemistry : An Interactive Introduction to Basis Set Theory.
Author:
Quinn, Charles M.
ISBN:
9780080488530
Personal Author:
Edition:
1st ed.
Physical Description:
1 online resource (246 pages)
Contents:
Front Cover -- Computational Quantum Chemistry -- Copyright Page -- Contents -- Preface -- Chapter 1. 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
Chapter 5. The helium atom and the self-consistent field -- 5.1 Hartree's analysis of the helium atom problem -- 5.2 Calculations with modified hydrogen atom wave functions -- 5.3 The Hall-Roothaan equations, the orbital approximation and the modern Hartree-Fock self-consistent field method -- 5.4 Calculations using Slater DZ functions -- 5.5 Gaussian basis set calculations for the helium atom-two-electron integrals over Gaussian basis functions -- 5.6 A HFS-SCF calculation with split-basis
Abstract:
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.
Local Note:
Electronic reproduction. Ann Arbor, Michigan : ProQuest Ebook Central, 2017. Available via World Wide Web. Access may be limited to ProQuest Ebook Central affiliated libraries.
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