| Full text | |
| Author(s): |
Total Authors: 2
|
| Affiliation: | [1] Universidade de São Paulo. Instituto de Química - Brasil
[2] Universidade de São Paulo. Instituto de Química - Brasil
Total Affiliations: 2
|
| Document type: | Journal article |
| Source: | Journal of the Brazilian Chemical Society; v. 13, n. 5, p. 565-569, 2002-09-00. |
| Field of knowledge: | Physical Sciences and Mathematics - Chemistry |
| Abstract | |
The enthalpies of formation of CH3SO and CH3SO2 at 298.15 K were determined at a high level of electronic correlation, CCSD(T), and with the use of Woon and Dunning's procedure to reach the complete basis set limit. This study led to values of -16.7 kcal mol-1 and -53.1 kcal mol-1, respectively, for CH3SO and CH3SO2, which are expected to be the most accurate ones to date. Analysis of existing calculations at various levels of theory clearly shows the need of large basis sets and a high level of electronic correlation treatment to produce reliable and accurate results. (AU) | |
| FAPESP's process: | 01/05986-4 - What is so misterious about the electronic states of SCI? |
| Grantee: | Fernando Rei Ornellas |
| Support Opportunities: | Research Grants - Meeting - Abroad |