Discovering Chemistry With Natural Bond Orbitals
Discovering Chemistry With Natural Bond Orbitals
- ISBN 13:
9781118119969
- ISBN 10:
1118119967
- Edition: 1st
- Format: Paperback
- Copyright: 07/10/2012
- Publisher: Wiley
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Summary
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.