The binding energy of CH,SOO with respect to CH,S and O2 ('Z; ) has been examined at three levels of theory. Only the highest level, modified Gl theory, is able to describe the S-O interaction adequately. Vibrational frequencies are reported at the MP2/6-3 lG( d) level as an aid to possible identifi
Theoretical study of the HCCS radical
โ Scribed by David L Cooper
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 141 KB
- Volume
- 81
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
We report a preliminary ab initio study of the ground state of the HCCS radical. The results are discussed in relation to a tiansient absorption spectrum observed in the flash photolysis of thiophene.
๐ SIMILAR VOLUMES
The experimental a(31p) hyperfine splitting (hfs) constants of the phosphonyl radicals Y21;O (Y = Me, OMe, NMe 2) are fairly well reproduced by ab initio calculations at the UMP2/DZP//TZP level of theory. The large increase observed experimentally in a(31p) with increasing electronegativity of the o
Geometry optimization and harmonic vibrational analysis were carried out for new radicals, SiNNH and SiCOH, as well as their isomers, HSiNN and HSiCO, at several levels of ab initio SCF calculations (ROHF, UHF and MCSCF) with the 6-3 1G' basis set. To examine the effects of electron correlation on t