Electronic structures of the S2O and S3isomers: anab initioCI study
โ Scribed by Takayuki Fueno; Robert J. Buenker
- Publisher
- Springer
- Year
- 1988
- Tongue
- English
- Weight
- 577 KB
- Volume
- 73
- Category
- Article
- ISSN
- 1432-2234
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Ab initio MO calculations (MP2/6-311 G\*\*//HF/6-311 G\*\*) have been performed for several isomers (including rotamers) of Me,S,O and Me,S,O,. MeS(0)SSMe exists as five ro- tamers; the most stable form (la) has a helical backbone CSSSC with S-S bond lengths of 206.0 (S"S") and 212.4 pm (S"S"'). The
The electronic structures of the copper and silver oxides CuaO, Cu\*S, Ag,O and Ag,S have been calculated in the local density functional approximation. The structures closely resemble an O-or S-bridging an M $ as shown by the geometries and the charge distributions. The symmetric stretch frequenc
Six stable isomers and two transition structures were characterized on the C3H,0+' potential energy surface using the G2 procedure. Heat capacity corrections were made to allow the direct calculation of heats of formation at 1298 K. The most stable isomer is the methylketene radical cation (1, AH, 2
The energy surfaces of low-lying states of SOS have been calculated using the density functional formalism. In contrast to the results for 0,. SO, and S,, the ground state has a closed (ring) structure, with asos = 75". Together with other differences in this family of molecules, this can be underst