Handbook of Computational Quantum Chemistry

Cook David B Cook David B.

ISBN 10: 0486443078 / ISBN 13: 9780486443072

Published by Dover Publications, Incorporated, 2005

About this Item

pp. xxiv + 805.

Seller Inventory # 18785308

Bibliographic Details

• Title: Handbook of Computational Quantum Chemistry
• Publisher: Dover Publications, Incorporated
• Publication Date: 2005
• Language: English
• ISBN 10: 0486443078
• ISBN 13: 9780486443072
• Binding: Soft cover
• Condition: New

About this title

Synopsis

Quantum chemistry forms the basis of molecular modeling, a tool widely used to obtain important chemical information and visual images of molecular systems. Recent advances in computing have resulted in considerable developments in molecular modeling, and these developments have led to significant achievements in the design and synthesis of drugs and catalysts. This comprehensive text provides upper-level undergraduates and graduate students with an introduction to the implementation of quantum ideas in molecular modeling, exploring practical applications alongside theoretical explanations.
Written in a straightforward and accessible manner, this Handbook of Computational Quantum Chemistry encompasses such topics as the Hartree-Fock method; matrix SCF equations; the implementation of the closed-shell case; and an introduction to molecular integrals that extends to their implementation. Other topics and subtopics include open shells; population analysis; molecular symmetry and symmetry orbital transformations; linear multi-determinant methods; core potentials; time-dependent perturbations; density functional theory; and implementation of the Kohn-Sham equations. The text concludes with helpful suggestions for additional reading.

About the Author

David Cook, Assistant Professor of Religious Studies at Rice University, is author of "Studies in Muslim Apocalyptic "(2002).