Computational Quantum Chemistry

von Martin Quinn Kategorie: Mengenlehre ISBN: 0125696825 Kommentar abgeben

Kurzbeschreibung This textbook is a unique interactive learning tool in which the power of EXCEL(r) spreadsheet technology is applied to make plain the fundamentals of Basis Set Theory in Atomic and Molecular Orbital calculations. For a complete understanding, the material covered in the book should be used together with the spreadsheet calculations on the CD ROM. In addition, because of the integrated combination of theory with actual working examples on the CD ROM, the reader will be able to apply advanced features available in the EXCEL(r) spreadsheet package to other applications in Chemistry, Physics and a variety of disciplines that require the solution of differential equations.

Key subject areas covered include: Basis Set theory Atomic Orbital theory Linear Combination of Atomic Orbitals - Molecular Orbital theory The methodology of modern Computational Chemistry Spreadsheet applications in Theoretical and Physical Chemistry and Physics

The CD Rom: Contains over 100 fully interactive EXCEL(r) files Is a learning aid to consult during study of the topics in the text Contains material with enormous potential and versatility

Computational Quantum Chemistry is 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(r) in IT courses.

Charles Martin Quinn is Professor of Chemistry at the National University of Ireland, Maynooth, Co. Kildare, Ireland. Professor Quinn is known for his early work on interfacial phenomena, for the development of Angular Dispersive Photoelectron Spectroscopy and for the Spherical Shell Technique, which, in recent years, has been applied widely in Qualitative Molecular Orbital theory and Group Theory.

Synopsis 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. For a complete understanding, the material covered in the book should be used together with the spreadsheet calculations on the CD ROM. In addition, because of the integrated combination of theory with actual working examples on the CD ROM, the reader will be able to apply advanced features...