Discovering chemistry with natural bond orbitals /

• Κύριος συγγραφέας: Weinhold, Frank, 1941-
• Άλλοι συγγραφείς: Landis, Clark R., 1956-
• Μορφή: Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Hoboken, NJ : Wiley, 2012.
• Θέματα: Chemical bonds.; Molecular orbitals.; SCIENCE > Chemistry > Physical & Theoretical.; Electronic books.

 "This book is about chemical bonds, their intrinsic energies and the corresponding dissociation energies which are relevant in reactivity problems; it is the first book to detail relatively uncomplicated but physically meaningful approaches to molecular properties, an area important to help understand chemical principles and predict chemical properties. The primary goal of this book is to enable students to gain proficiency in using the NBO program to re-express complex many-electron wavefunctions in terms of intuitive chemical concepts and orbital imagery, with minimal distractions from underlying mathematical or programming details"--   Provided by publisher. 

 Discovering Chemistry with Natural Bond Orbitals; Contents; Preface; 1 Getting Started; 1.1 Talking to your electronic structure system; 1.2 Helpful tools; 1.3 General NBO keylist usage; 1.4 Producing orbital imagery; Problems and exercises; 2 Electrons in Atoms; 2.1 Finding the electrons in atomic wavefunctions; 2.2 Atomic orbitals and their graphical representation; 2.3 Atomic electron configurations; 2.4 How to find electronic orbitals and configurations in NBO output; 2.5 Natural atomic orbitals and the natural minimal basis; Problems and exercises; 3 Atoms in Molecules.