Discovering Chemistry With Natural Bond Orbitals. Frank Weinhold

Прочая образовательная литература.

Название
Discovering Chemistry With Natural Bond Orbitals
Автор:
Frank Weinhold
Серия:
Жанр:
Прочая образовательная литература
Год выпуска:
0
isbn:
9781118229163
Аннотация:
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.