The Library
Basis set and correlation effects in the calculation of accurate gas phase dimerization energies of two M-2(+) to give M-4(2+) (M = S, Se)
Tools
Tools
Tools
UNSPECIFIED (2000) Basis set and correlation effects in the calculation of accurate gas phase dimerization energies of two M-2(+) to give M-4(2+) (M = S, Se). JOURNAL OF COMPUTATIONAL CHEMISTRY, 21 (3). pp. 218-226. ISSN 0192-8651
Full text not available from this repository.Abstract
The dimerization energies of two M-2(+) to give M-4(2+) (M = S, Se) were calculated. They depend strongly on the size of the basis set and the correlation method used (ranging from 217 to 522 kJ/mol, M = S) and, therefore, a systematic study of basis set and correlation effects was performed [MP2, MP3, MP4(SDQ), CCSD, CCSD(T)]. The introduction of a second set of polarising d-functions caused a significant reduction of the dimerization energies, but neither of the above limits is reached by the MPn (n = 2, 3, 4) theory even with the largest basis sets [cc-pVQZ]. However, convergence was achieved by CCSD(T), compound methods or hybrid HF/DFT calculations employing flexible basis sets [e.g., CCSD(T)/cc-pV5Z, CBS-Q or B3PW91/6-311 + G(3df)] and revealed an average dimerization energy of 261 (199) kJ/mol for sulfur (selenium), Delta(r)H(298) (2S(2)(+) --> S-4(2+)) is 257 kJ/mol. In the selenium system the dependence on basis set and correlated method was less pronounced. (C) 2000 John Wiley & Sons, Inc.
| Item Type: | Journal Article |
|---|---|
| Subjects: | Q Science > QD Chemistry |
| Journal or Publication Title: | JOURNAL OF COMPUTATIONAL CHEMISTRY |
| Publisher: | JOHN WILEY & SONS INC |
| ISSN: | 0192-8651 |
| Date: | February 2000 |
| Volume: | 21 |
| Number: | 3 |
| Number of Pages: | 9 |
| Page Range: | pp. 218-226 |
| Publication Status: | Published |
| URI: | http://wrap.warwick.ac.uk/id/eprint/13771 |
Data sourced from Thomson Reuters' Web of Knowledge
Actions (login required)
 |
View Item |
