Computational Chemistry Using the PC

Capa
John Wiley & Sons, 21/10/2003 - 349 páginas
Computational Chemistry Using the PC, Third Edition takes the reader from a basic mathematical foundation to beginning research-level calculations, avoiding expensive or elaborate software in favor of PC applications. Geared towards an advanced undergraduate or introductory graduate course, this Third Edition has revised and expanded coverage of molecular mechanics, molecular orbital theory, molecular quantum chemistry, and semi-empirical and ab initio molecular orbital approaches.
With significant changes made to adjust for improved technology and increased computer literacy, Computational Chemistry Using the PC, Third Edition gives its readers the tools they need to translate theoretical principles into real computational problems, then proceed to a computed solution. Students of computational chemistry, as well as professionals interested in updating their skills in this fast-moving field, will find this book to be an invaluable resource.
 

Opinião das pessoas - Escrever uma crítica

Não foram encontradas quaisquer críticas nos locais habituais.

Índice

Chapter 1 Iterative Methods
1
Chapter 2 Applications of Matrix Algebra
31
Chapter 3 Curve Fitting
59
Chapter 4 Molecular Mechanics Basic Theory
93
Chapter 5 Molecular Mechanics II Applications
131
Chapter 6 Huckel Molecular Orbital Theory I Eigenvalues
169
Chapter 7 Huckel Molecular Orbital Theory II Eigenvectors
201
Chapter 8 SelfConsistent Fields
231
Chapter 9 Semiempirical Calculations on Larger Molecules
263
Chapter 10 Ab Initio Molecular Orbital Calculations
299
Bibliography
333
Appendix A Software Sources
339
Index
343
Direitos de autor

Outras edições - Ver tudo

Palavras e frases frequentes

Acerca do autor (2003)

DONALD W. ROGERS, PhD, is Professor Emeritus at Long Island University. For forty years, Professor Rogers has taught academic courses in physical chemistry, thermodynamics, general chemistry, computational chemistry, and microcomputer interfacing. He publishes regularly in the Journal of Physical Chemistry and elsewhere, and his work has been supported for the last decade by the National Science Foundation through the National Center for Supercomputing Applications.

Informação bibliográfica