Discovering Chemistry With Natural Bond Orbitals

Frank Weinhold

Тип: PDF книга

Жанр: Зарубежная образовательная литература

Язык: на английском языке

Издательство: John Wiley & Sons Limited

Дата публикации: 25.04.2024

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О книге: 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.