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- W3034215478 abstract "An analytical global potential energy surface for the ground electronic state of SSiH is here reported. The function is based upon ab initio energies calculated at Davidson-corrected multi-reference configuration interaction level with the aug-cc-pV(T + d)Z and aug-cc-pV (Q + d)Z basis sets and subsequently extrapolated to the complete basis set (CBS) limit. The analytical representation follows the Aguado and Paniagua many-body expansion methodology. A total of 2487 ab initio points were used in the fitting. The topological features of the so constructed potential are here discussed. A quasi-classical trajectory study for the SH + Si → SSi + H is carried out using the new function. Excitation function, rate constants and details of the reactive collisions are also discussed." @default.
- W3034215478 created "2020-06-19" @default.
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- W3034215478 date "2020-07-14" @default.
- W3034215478 modified "2023-10-02" @default.
- W3034215478 title "A global potential energy surface for the ground electronic state of SSiH" @default.
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- W3034215478 doi "https://doi.org/10.1088/1361-6455/ab9d03" @default.
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