GVVPT2 multireference perturbation theory study of selenium oxides
| Autor: | Zhenhua Chen, Mark R. Hoffmann, Wanyi Jiang, Rashel M. Mokambe, Yuriy G. Khait, Jason M. Hicks, Daniel Theis, Dana Kerker |
|---|---|
| Rok vydání: | 2013 |
| Předmět: |
Exothermic reaction
Biophysics chemistry.chemical_element Thermodynamics Condensed Matter Physics Selenium Oxide Transition state Bond length Coupled cluster chemistry Computational chemistry Perturbation theory (quantum mechanics) Physical and Theoretical Chemistry Molecular Biology Selenium Basis set |
| Zdroj: | Molecular Physics. 111:1078-1091 |
| ISSN: | 1362-3028 0026-8976 |
| DOI: | 10.1080/00268976.2013.809163 |
| Popis: | The electronic structures of oxides of selenium, SeO, SeO2, and SeO3, and their dimers, Se2O3 and Se2O5, were studied using the second-order Generalised van Vleck variant of multireference perturbation theory (GVVPT2), with comparison to the linked completely renormalised coupled cluster through perturbative triple excitations, i.e., CR-CC(2,3), theory. Geometry optimisations of SeO, SeO2, and SeO3 using GVVPT2 and the cc-pVTZ basis set show close agreement with CR-CC(2,3) results and, for SeO and SeO2, close agreement with experiment. In contrast, both GVVPT2 and CR-CC(2,3) predict that the r e bond length of SeO3 is significantly shorter (ca. 0.1 A) than the r 0 experimental value. Calculations of energies of oxidation reactions predict the formation of SeO2 and SeO3 from SeO to be exothermic. The geometries and energetics of four isomers of both Se2O3 and Se2O5 have been characterised using a composite methodology; key transition states between the isomers were similarly calculated. Because of comparab... |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|