## Abstract

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.

Original language | English |
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Pages (from-to) | 4542-4552 |

Number of pages | 11 |

Journal | Physical Chemistry Chemical Physics |

Volume | 25 |

Issue number | 6 |

DOIs | |

Publication status | Published - 6 Jan 2023 |

## ASJC Scopus subject areas

- General Physics and Astronomy
- Physical and Theoretical Chemistry

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