Handbook of Computational Quantum Chemistry by David B Cook

Handbook of Computational Quantum Chemistry by David B Cook

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.

SKU	Unavailable
ISBN 13	9780486443072
ISBN 10	0486443078
Title	Handbook of Computational Quantum Chemistry
Author	David B Cook
Series	Dover Books On Chemistry
Condition	Unavailable
Binding Type	Paperback
Publisher	Dover Publications Inc.
Year published	2005-07-29
Number of pages	832
Cover note	Book picture is for illustrative purposes only, actual binding, cover or edition may vary.