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
The role of correlation in calculations on 1,2-difluoroethylenes. The cis-trans energy difference
β Scribed by Dieter Cremer
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 361 KB
- Volume
- 81
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The photolysis of SOz at 3080 A, FWHM = I50 A, and 22Β°C has been investigated in the presence of cis-and trans-CzFzH2. Quantum yield measurements for the photosensitized isomerization of cis-C2FZH2 to trans-CzFzH2 have been made for a variation in the [SO2]/[czs-C2F2H2] ratio from 0.992 to 253. The
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