期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 25, 期 6, 页码 4542-4552出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d2cp03872b
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The first six-dimensional potential energy surface (PES) for the SiCSi + H-2 complex is developed using ab initio computations and fit to an analytical function. Two similar-depth minima are found at the equilibrium geometry of the SiCSi molecule, and the dependence of the PES on the bending angle is analyzed. A reduced four-dimensional PES averaged over the H-2 orientation is presented. The PES is further used for computing the second virial coefficient of the SiCSi + H-2 pair.
The first six-dimensional potential energy surface (PES) for the SiCSi + H-2 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 H-2 orientation is presented. Finally, the six-dimensional PES is used for computing the second virial coefficient of the SiCSi + H-2 pair using classical and semi-classical methods.
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