๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Orthogonalized atomic orbitals and the interpretation of valence bond wavefunctions

โœ Scribed by Gilles Ohanessian; Philippe C. Hiberty

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
314 KB
Volume
137
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

โœฆ Synopsis

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.

๐Ÿ“œ SIMILAR VOLUMES

A valence-bond analysis of the improved
A valence-bond analysis of the improved bond-orbital wavefunction
โœ Valerio Magnasco; Gian Franco Musso ๐Ÿ“‚ Article ๐Ÿ“… 1982 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 268 KB

An anzdysis ol the unproved bond-orbnal wwclunction m terms of localizrd singlet VB structures reveals the bondmg and chug transfer occurring between the four electrons wluch arc uwolrcd in each excitation. The phywal nature oi the undcrlymg approGrn3tion can hence be dlscussed.

X-ray photoelectron spectra and molecula
X-ray photoelectron spectra and molecular orbital interpretation of the valence region of ClO4โˆ’ and SO42โˆ’
โœ R. Prins; T. Novakov ๐Ÿ“‚ Article ๐Ÿ“… 1971 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 396 KB

X-ray photoelectron spectra arc presented of the vnlcnoe regions (O-40 eY binding energy) of the isoelectronic nnionn ClOz .md SO' -. I orbital calculations and availab The photoelectron lines are ess&ned on the basis of existing mnolcn,uIar e X-ray fluoretrccnce data. The intcnvities of thu phutoct

Bond orders and valencies from ab initio
Bond orders and valencies from ab initio wavefunctions: Application to prototypical molecules and to the characterization of solitons in polyenes
โœ Hugo O. Villar; Michel Dupuis ๐Ÿ“‚ Article ๐Ÿ“… 1987 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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