Computational Chemistry Using the PC

Donald W. Rogers

John Wiley & Sons

2003

349 páginas

11h 38m

ISBN-13: 9780471474913

Computational Chemistry Using the PC, Third Edition takes thereader from a basic mathematical foundation to beginningresearch-level calculations, avoiding expensive or elaboratesoftware in favor of PC applications. Geared towards an advancedundergraduate or introductory graduate course, this Third Editionhas revised and expanded coverage of molecular mechanics, molecularorbital theory, molecular quantum chemistry, and semi-empirical andab initio molecular orbital approaches. With significant changes made to adjust for improved technology andincreased computer literacy, Computational Chemistry Using the PC,Third Edition gives its readers the tools they need to translatetheoretical principles into real computational problems, thenproceed to a computed solution. Students of computationalchemistry, as well as professionals interested in updating theirskills in this fast-moving field, will find this book to be aninvaluable resource.