An explicitly correlated six-dimensional potential energy surface for the SiCSi + H<sub>2</sub> complex

Cabrera-González, Lisán David; Páez‐Hernández, Dayán; Stoecklin, Thierry; Denis-Alpizar, Otoniel

doi:10.1039/d2cp03872b

Phys. Chem. Chem. Phys.

2023

DOI: 10.1039/d2cp03872b

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An explicitly correlated six-dimensional potential energy surface for the SiCSi + H₂ complex

Lisán David Cabrera-González

Dayán Páez‐Hernández

Thierry Stoecklin

et al.

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...

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Reaction dynamics of C(3P) + Si2(X $^{3}\Sigma ^-_g$ ) → Si(3P) + SiC(X 3Π) on a global CHIPR potential energy surface of the ground state Si2C(X 1A1)

Qin

Chen

2023

Monthly Notices of the Royal Astronomical Society

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The dynamics of C(3P) + Si2(X $^{3}\Sigma ^-_g$) → Si(3P) + SiC(X 3Π) on its ground state Si2C(X 1A1) are of great significance in carbon-rich interstellar chemistry. Using the combined-hyperbolic-inverse-power-representation method, we construct the first global potential energy surface (PES) for the electronic ground state Si2C(X 1A1) based on a total of 4080 ab initio energy points, which are obtained at the Davidson-corrected internally contracted multireference configuration interaction level of theory. The topographical features of the newly constructed PES are examined in detail and show good agreement with previous theoretical and experimental studies. Finally, we investigate the C(3P) + Si2(X $^{3}\Sigma ^-_g$) → Si(3P) + SiC(X 3Π) reaction using the quasi-classical trajectory and time-dependent wave packet calculations, yielding reasonable integral cross sections and rate constants, which are expected to be useful for astrochemical modelling in carbon-rich interstellar environments.

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Reaction dynamics of C(3P) + Si2(X $^{3}\Sigma ^-_g$ ) → Si(3P) + SiC(X 3Π) on a global CHIPR potential energy surface of the ground state Si2C(X 1A1)

Qin

Chen

2023

Monthly Notices of the Royal Astronomical Society

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Rotational relaxation of SiCSi by collision with para-H$$_2(j=0)$$

et al. 2023

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An explicitly correlated six-dimensional potential energy surface for the SiCSi + H₂ complex

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...

Cited by 2 publications

References 49 publications

Reaction dynamics of C(3P) + Si2(X $^{3}\Sigma ^-_g$ ) → Si(3P) + SiC(X 3Π) on a global CHIPR potential energy surface of the ground state Si2C(X 1A1)

Reaction dynamics of C(3P) + Si2(X $^{3}\Sigma ^-_g$ ) → Si(3P) + SiC(X 3Π) on a global CHIPR potential energy surface of the ground state Si2C(X 1A1)

Rotational relaxation of SiCSi by collision with para-H$$_2(j=0)$$

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An explicitly correlated six-dimensional potential energy surface for the SiCSi + H2 complex

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...

Cited by 2 publications

References 49 publications

Reaction dynamics of C(3P) + Si2(X $^{3}\Sigma ^-_g$ ) → Si(3P) + SiC(X 3Π) on a global CHIPR potential energy surface of the ground state Si2C(X 1A1)

Reaction dynamics of C(3P) + Si2(X $^{3}\Sigma ^-_g$ ) → Si(3P) + SiC(X 3Π) on a global CHIPR potential energy surface of the ground state Si2C(X 1A1)

Rotational relaxation of SiCSi by collision with para-H$$_2(j=0)$$

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An explicitly correlated six-dimensional potential energy surface for the SiCSi + H₂ complex