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Updated: Jul 10, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Matrix isolation and ab initio study of the HXeCCH...CO2 complex.
Hanna Tanskanen1, Susanna Johansson, Antti Lignell
1Laboratory of Physical Chemistry, P.O. Box 55, University of Helsinki, Helsinki FIN-00014, Finland. hanna.tanskanen@helsinki.fi
Researchers investigated the HXeCCH...CO2 complex, finding that its H-Xe bond vibration shifts upon CO2 interaction. This study advances understanding of rare gas complexes and their interactions.
Area of Science:
- Physical Chemistry
- Spectroscopy
- Computational Chemistry
Background:
- Noble gas compounds offer unique insights into chemical bonding.
- Understanding molecular complexes in rare gas matrices is crucial for fundamental chemistry.
Purpose of the Study:
- To experimentally and computationally characterize the HXeCCH...CO2 complex.
- To investigate the influence of CO2 on the H-Xe bond within the HXeCCH complex.
Main Methods:
- Matrix isolation spectroscopy at low temperatures.
- UV photolysis of propiolic acid (HCCCOOH).
- Computational modeling using MP2/6-311++G(2d,2p) and MP2/aug-cc-pVDZ levels of theory.
Main Results:
- The H-Xe stretching absorption of HXeCCH...CO2 is blueshifted compared to the HXeCCH monomer.
- Three stable HXeCCH...CO2 structures (one parallel, two linear) were identified computationally.
- Experimental blueshifts of +31.9 and +5.8 cm(-1) were observed, with the +5.8 cm(-1) shift likely corresponding to the parallel structure.
Conclusions:
- The study successfully characterized the HXeCCH...CO2 complex.
- Computational and experimental data suggest the parallel structure is favored for the observed +5.8 cm(-1) blueshift.
- Further investigation may clarify the origin of the larger blueshift and other matrix sites.
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