Journal article
Coupled-cluster study of the electronic structure and energetics of tetrasulfur, S4
The Journal of chemical physics, Vol.127(17), pp.174305-174305
11/07/2007
Handle:
https://hdl.handle.net/2376/107219
PMID: 17994816
Abstract
Ab initio electronic structure calculations are reported for S4. Geometric and energetic parameters are calculated using the singles and doubles coupled-cluster method, including a perturbutional correction for connected triple excitation, CCSD(T), together with systematic sequences of correlation consistent basis sets extrapolated to the complete basis set limit. The geometry for the ground state singlet C2v structure of S4 is in good agreement with the microwave structure determined for S4. There is a low-lying D2h transition state at 1.6 kcal/mol which interchanges the long S-S bond. S4 has a low-lying triplet state (3B 1u) in D2h symmetry which is 10.8 kcal/mol above the C2v singlet ground state. The S-S bond dissociation energy for S4 into two S2(3Sigma*g) molecules is predicted to be 22.8 kcal mol(-1). The S-S bond energy to form S3+S(3P) is predicted to be 64 kcal/mol.
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Details
- Title
- Coupled-cluster study of the electronic structure and energetics of tetrasulfur, S4
- Creators
- Myrna H Matus - Department of Chemistry, The University of Alabama, Shelby Hall, Box 870336, Tuscaloosa, Alabama 35487-0336, USADavid A DixonKirk A PetersonJohn A W HarklessJoseph S Francisco
- Publication Details
- The Journal of chemical physics, Vol.127(17), pp.174305-174305
- Academic Unit
- Chemistry, Department of
- Publisher
- United States
- Identifiers
- 99900547207601842
- Language
- English
- Resource Type
- Journal article