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 und...

Πίνακας περιεχομένων:

• 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.