𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Bond orders and valences from ab initio wave functions

✍ Scribed by I. Mayer

Publisher
John Wiley and Sons
Year
1986
Tongue
English
Weight
298 KB
Volume
29
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Charge, bond order and valence in the AB
Charge, bond order and valence in the AB initio SCF theory
✍ I. Mayer πŸ“‚ Article πŸ“… 1983 πŸ› Elsevier Science 🌐 English βš– 425 KB

An opcr-ltor oi\_&n~ic ci~rge is introduced. the expectation values of which are blullikn's gross atomic populations on rhc indh idu.d atom\ Suitable definitions of the bond order (multiplicit)') inde\ zmd of the vslence number of an atom in 3 moksule XC .&o proposed for ths SCF LCAO MO method. (The

A concept of charge and valence for ab i
A concept of charge and valence for ab initio wave functions
✍ Karl Jug; Eckhard Fasold; M. S. Gopinathan πŸ“‚ Article πŸ“… 1989 πŸ› John Wiley and Sons 🌐 English βš– 782 KB

A modified scheme of a previously developed concept of atomic valence numbers in molecules is presented. The relation to population analysis is demonstrated. The scheme is suitable for ab initio wave functions with extended basis sets. The procedure involved a combination of symmetric orthogonalizat

Electron momentum distributions from val
Electron momentum distributions from valence-bond wave functions
✍ S. R. Gardre; P. T. Narasimhan πŸ“‚ Article πŸ“… 1977 πŸ› John Wiley and Sons 🌐 English βš– 475 KB

## Abstract Momentum densities obtained from the Heitler‐London (HL) wave functions for diatomic molecules and those from the corresponding valence‐bond (VB) wave functions including ionic terms are compared. In each case they shown maxima in the direction perpendicular to the bond. However, the de