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.
A valence-bond analysis of the improved bond-orbital wavefunction
โ Scribed by Valerio Magnasco; Gian Franco Musso
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 268 KB
- Volume
- 87
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
โฆ Synopsis
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.
๐ SIMILAR VOLUMES
A new approximation method based on the dominance of intra-pair correlations is proposed for calculating manyelectron valence bond wavefunctions. This "doubly-occupied orbital sea" valence bond method (DOS VB) gives accurate orbit& as well as energies. l3e computation time increases with the number
We have studied the system NH3.. . H' . . . HN= CH-CH=CH2, which is a model for an enzymatic site characterized by an important pi-electron contribution, with the aim of contributing to the molecular orbital theory of H-bridge formation and proton transfer. A b initio canonical orbitals from STO-3G
Generalized valence bond (GVB) calculations are reported for the 3BI, 'Al, and 'El states of the CH2 molecule. The GVB method is discussed and compared with other multi<onfiguration and separated pati methods. The lowest singlet state ('A') is found to lie O-517 eV about tbc lowest triplet state (3B