Discovering Chemistry with Natural Bond Orbitals

Discovering Chemistry with Natural Bond Orbitals

Author(s): Frank Weinhold, Clark R. Landis

Published Online: 22 JUN 2012 04:50AM EST

Print ISBN: 9781118119969

Online ISBN: 9781118229101

DOI: 10.1002/9781118229101

About this Book

This book explores chemical bonds, their intrinsic energies, and the corresponding dissociation energies which are relevant in reactivity problems. It offers the first book on conceptual quantum chemistry, a key area for understanding chemical principles and predicting chemical properties. It presents NBO mathematical algorithms embedded in a well-tested and widely used computer program (currently, NBO 5.9). While encouraging a "look under the hood" (Appendix A), this book mainly enables students to gain proficiency in using the NBO program to re-express complex wavefunctions in terms of intuitive chemical concepts and orbital imagery.

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