𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Valence bond theory for chemical dynamics

✍ Scribed by Donald G. Truhlar

Publisher
John Wiley and Sons
Year
2006
Tongue
English
Weight
168 KB
Volume
28
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

This essay provides a perspective on several issues in valence bond theory: the physical significance of semilocal bonding orbitals, the capability of valence bond concepts to explain systems with multireferences character, the use of valence bond theory to provide analytical representations of potential energy surfaces for chemical dynamics by the method of semiempirical valence bond potential energy surfaces (an early example of specific reaction parameters), by multiconfiguration molecular mechanics, by the combined valence bond‐molecular mechanics method, and by the use of valence bond states as coupled diabatic states for describing electronically nonadiabatic processes (photochemistry). The essay includes both ab initio and semiempirical approaches. Β© 2006 Wiley Periodicals, Inc. J Comput Chem, 2007

πŸ“œ SIMILAR VOLUMES

Many-body valence-bond theory
Many-body valence-bond theory
✍ D. J. Klein; H. Zhu; R. Valenti; M. A. Garcia-Bach πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 286 KB πŸ‘ 2 views
Topology of Electron Charge Density for
Topology of Electron Charge Density for Chemical Bonds from Valence Bond Theory: A Probe of Bonding Types
✍ Lixian Zhang; Fuming Ying; Wei Wu; Philippeβ€…C. Hiberty; Sason Shaik πŸ“‚ Article πŸ“… 2009 πŸ› John Wiley and Sons 🌐 English βš– 322 KB πŸ‘ 2 views

## Abstract **Covalent, ionic, or something new?** A new interpretation of the topology of the electron density at the bond critical point is proposed to characterize covalent, ionic, and charge‐shift bonding from the density point of view (see figure). The topological properties of the density rep

An ab initio form of classical valence-b
An ab initio form of classical valence-bond theory
✍ Roy McWeeny πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 181 KB πŸ‘ 2 views

In this work the classical valence-bond VB theory of the 1930s is recast Ε½ . in a fully ab initio modern form. The basic premises are simply i that valency is associated with singly occupied orbitals on the constituent atoms of a molecule, more Ε½ . tightly bound electrons being assigned to a ''core,