Atomic orbital energy matching is a valid criterion of bond strength only for haifdilkd molec&xr orbitals. Doubly occupied molecular orbitals built from atomic orbital9 differing in energies may be strongly bonding due to high ionic bond-orders.
Doubly-occupied orbital MCSCF methods
β Scribed by Cook, D.B.
- Book ID
- 126731710
- Publisher
- Taylor and Francis Group
- Year
- 1975
- Tongue
- English
- Weight
- 512 KB
- Volume
- 30
- Category
- Article
- ISSN
- 0026-8976
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## Abstract The problem considered is that of selecting the finite orbital basis which will minimize the energy in a given size CI calculation. (1) A oneβbody operator is defined which has as eigenfunctions the desired optimal basis. The operator is defined in terms of the basis which leads to a se
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