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Updated: Apr 23, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Photoelectron spectroscopy and ab initio calculations of small SinSm⁻ (n = 1,2; m = 1-4) clusters
Xi-Ling Xu1, Xiao-Jiao Deng1, Hong-Guang Xu1
1Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
Abstract:
Binary cluster anions composed of silicon and sulfur elements, SinSm(-) (n = 1,2; m = 1-4), were investigated by using photoelectron spectroscopy and ab initio calculations. The vertical detachment energies and the adiabatic detachment energies of these clusters were obtained from their photoelectron spectra. The electron affinity of SiS molecule is determined to be 0.477 ± 0.040 eV. The results show that the most stable structures of the anionic and neutral SinSm (n = 1,2; m = 1-4) clusters prefer to adopt planar configurations except that the structures of Si2S4(-) and Si2S2 are slightly bent.
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