Read more
Informationen zum Autor FRANK WEINHOLD, PhD, is Emeritus Professor of Physical and Theoretical Chemistry at the University of Wisconsin?Madison. Professor Weinhold has served on the editorial advisory boards of the International Journal of Quantum Chemistry and Russian Journal of Physical Chemistry. He is the author of more than 170 technical publications and software packages, including the natural bond orbital program. CLARK R. LANDIS, PhD, is Professor of Inorganic Chemistry at the University of Wisconsin?Madison. He has received teaching and lectureship awards for his contributions to chemical education. Dr. Landis's research focuses on catalysis in transition metal complexes. Klappentext Learn how to investigate chemical bonding questions using modern NBO computational methodsUsing the latest computational technology, this practical how-to guide to chemical discovery introduces readers to natural bond orbital (NBO) concepts, strategies, and practical implementations. Without resorting to complex mathematics and programming, readers will learn how to fully leverage the NBO 5.9 computer program to re-express complex multi-electron wave functions in terms of intuitive chemical concepts and orbital imagery.Discovering Chemistry with Natural Bond Orbitals begins with an introductory chapter that sets forth the basics, including how to produce orbital imagery. Next, the authors cover such critical topics as:* Electrons in atoms* Hybrids and bonds in molecules* Steric and electrostatic effects* Atoms in molecules* Resonance delocalization corrections* Nuclear and electronic spin effectsEach chapter ends with problems and exercises that enable readers to apply NBO methods to investigate chemical bonds, their intrinsic energies, and the corresponding dissociation energies that are relevant in reactivity problems. There are also worked-out examples and sample input and output throughout the text to help guide and support readers in their own investigations. In addition, the text features numerous sidebars and links to websites and other texts where more in-depth information can be found on individual topics.There are five appendices at the end of the text filled with useful supplementary material, including Appendix D, "What if Something Goes Wrong?", to help readers solve common problems that arise in NBO investigations.Following this text's clear explanations, even readers with limited backgrounds in quantum mechanics will learn how to perform sophisticated explorations of modern bonding and valency concepts. Zusammenfassung 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. Inhaltsverzeichnis Preface xi 1 Getting Started 1 1.1 Talking to your electronic structure system 1 1.2 Helpful tools 3 1.3 General $NBO keylist usage 4 1.4 Producing orbital imagery 6 Problems and exercises 8 2 Electrons in Atoms 10 2.1 Finding the electrons in atomic wavefunctions 10 2.2 Atomic orbitals and their graphical representation 13 2.3 Atomic electron configurations 18 2.4 How to find electronic orbitals and configurations in NBO output 23 2.5 Natural atomic orbitals and the natural minimal basis 29 Problems and exercises 31 3 Atoms in Molecules 34 3.1 Atomic orbit...
