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An explicitly correlated six-dimensional potential energy surface for the SiCSi + H2 complex
dc.contributor.author | Cabrera-González, Lisán David | |
dc.contributor.author | Páez-Hernández, Dayán | |
dc.contributor.author | Stoecklin, Thierry | |
dc.contributor.author | Denis-Alpizar, Otoniel | |
dc.date.accessioned | 2023-02-20T15:00:04Z | |
dc.date.available | 2023-02-20T15:00:04Z | |
dc.date.issued | 2023 | |
dc.identifier | 10.1039/d2cp03872b | |
dc.identifier.issn | 14639076 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12728/10193 | |
dc.description.abstract | The first six-dimensional potential energy surface (PES) for the SiCSi + H2 complex is presented in this work. This surface is developed from a large number of ab initio energies computed at the explicitly correlated coupled-cluster level of theory together with the augmented correlation-consistent polarized valence triple zeta basis set (CCSD(T)-F12/aug-cc-pVTZ). These energies are fitted to an analytical function through a procedure that combines spline, least-squares, and kernel-based methods. Two minimums of similar depths were found at the equilibrium geometry of the SiCSi molecule. The dependence of the PES on the bending angle is analyzed. Furthermore, a reduced four-dimensional PES averaged over the H2 orientation is presented. Finally, the six-dimensional PES is used for computing the second virial coefficient of the SiCSi + H2 pair using classical and semi-classical methods. | es_ES |
dc.language.iso | en | es_ES |
dc.publisher | Royal Society of Chemistry | es_ES |
dc.title | An explicitly correlated six-dimensional potential energy surface for the SiCSi + H2 complex | es_ES |
dc.type | Article | es_ES |