𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The orthogonal valence bond interpretation of ab initio chemisorption cluster model wavefunctions

✍ Scribed by A. Clotet; J.M. Ricart; J. Rubio; F. Illas


Book ID
103667966
Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
671 KB
Volume
177
Category
Article
ISSN
0301-0104

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Orthogonalized atomic orbitals and the i
✍ Gilles Ohanessian; Philippe C. Hiberty πŸ“‚ Article πŸ“… 1987 πŸ› Elsevier Science 🌐 English βš– 314 KB

The use of orthogonalized atomic orbitals in valence bond type wavefunctions ts critically examined. By analyzing a test case m detatl, it is shown that the simple interpretation of such wavefunctions in terms ofweighted chemical formulae can be misleading.

Bond orders and valencies from ab initio
✍ Hugo O. Villar; Michel Dupuis πŸ“‚ Article πŸ“… 1987 πŸ› Elsevier Science 🌐 English βš– 638 KB

Recent improved definitions of bond order and valencies are reviewed. Extensive tests of the determination of these properties from ab initio wavefunctions are reported, using prototypical molecules, such as methyl radical, ethylene, acetylene, water and hydrogen fluoride. The extension of these def