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• W4313595841 endingPage "4552" @default.
• W4313595841 startingPage "4542" @default.
• W4313595841 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." @default.
• W4313595841 created "2023-01-06" @default.
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• W4313595841 date "2023-01-01" @default.
• W4313595841 modified "2023-10-18" @default.
• W4313595841 title "An explicitly correlated six-dimensional potential energy surface for the SiCSi + H₂ complex" @default.
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• W4313595841 doi "https://doi.org/10.1039/d2cp03872b" @default.
• W4313595841 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36722736" @default.
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