Discovering Chemistry With Natural Bond Orbitals

Learn how to investigate chemical bonding questions using modern NBO computational methods Using 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 effects Each 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.