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Updated: Jan 23, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Ab initio study of the organic xenon insertion compound into ethylene and ethane
1Department of Chemistry, Natural Science Research Center, Academy of Fundamental and Interdisciplinary Sciences, Harbin Institute of Technology, Harbin 150080, People's Republic of China.
Abstract:
This paper studies Xe-insertion ethylene and ethane compounds, i.e., HXeC2H3 and HXeC2H5. The structures, harmonic frequencies, and energetics for both molecules have been calculated at the MP2(full)/6-311++G(2d,2p) level. Our theoretical results predict the existence of HXeC2H3 and the instability of HXeC2H5. Natural bond orbital (NBO) analysis shows a strong ionic bond between the xenon atom and hydrocarbon radical. In addition, the interaction between the donor (Xe lone pair) and acceptor (the C-C antibonding orbital, i.e., π*(C-C)) increases the stability of HXeC2H3.
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