The effect of electron correlation on the trans-cis energy difference of glyoxal
β Scribed by Svein Saebo
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 833 KB
- Volume
- 113
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Ab initio SCF and Cl calcuUions have shown that the most important factor in detcrmini~ the relative energies of conformational icomers in free radicals is the movement of electron densit> into the sin& occupied orbital. This is most favorable uhcn .m electron pair is situated trans to the radical s
SCF and CAS SCF calculations are reported for the cis and tram isomers of H,Fe( CO),. The inclusion of non-dynamical o and x correlation effects is found to be necessary to acount for the experimental energy ordering and the Fe-C bond lengths of the two isomers.
The difference in energy between cis-and tram-1,2-difluoroethylene is accurately computed at the SCF level with near Hartree-Fock wavefunctions usmg either of two internally consistent sets of optimized geometries. The inaccuracy of calculations with smaller basis sets is attributed m part to an ove
Hartree-pock wavefunctions and good approximations to the exact wavefunctions are used to demonstrate the effect of electron correlation on the rrtditl density D(rr) and the contours of the density distribution p(rr) in the He isoehrctronic sequence. In genemi, correfation effects diminish as the ch