Experimental and computational investigation of an ionic pathway to the formation of silicon sulphide in the interstellar medium

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Volume 698 (June 2025)

A&A, 698 (2025) A205

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Table D.1

Enthalpy changes ( $Δ H_{0}^{0}$ $\[\Delta \mathrm{H}_{0}^{0}\]$ ) and Barrier Heights, expressed in kJ mol⁻¹, evaluated at the three different levels of theory for the Si⁺ + H₂S reaction

Reaction channel	CCSD(T)//B3LYP		CCSD(T)		CCSD(T)/CBS
	$Δ H_{0}^{0}$ $\[\Delta \mathrm{H}_{0}^{0}\]$ kJ mol⁻¹	Barrier kJ mol⁻¹	$Δ H_{0}^{0}$ $\[\Delta \mathrm{H}_{0}^{0}\]$ kJ mol⁻¹	Barrier kJ mol⁻¹	$Δ H_{0}^{0}$ $\[\Delta \mathrm{H}_{0}^{0}\]$ kJ mol⁻¹	Barrier kJ mol⁻¹
Si⁺+H₂S → MIN1	−168	−	−168	−	−175	−
MIN1→MIN2	−32	77	−32	77	−38	73
MIN1→H₂+²SiS⁺	96	165	96	167	90	163
MIN2→MIN3	−9	35	−9	35	−9	35
MIN2→H+¹SiSH⁺	159	−	159	−	163	−
MIN3→MIN4	9	129	9	129	9	126
MIN3→H+¹SiSH⁺	168	−	168	−	172	−
MIN4→H+¹SiSH⁺	219	−	219	−	223	−

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