Complexes of HXeY with HX (Y, X = F, Cl, Br, I) : Symmetry-Adapted Perturbation Theory Study and Anharmonic Vibrational Analysis
Dzięcioł, B., Osadchuk, I., Cukras, J., & Lundell, J. (2023). Complexes of HXeY with HX (Y, X = F, Cl, Br, I) : Symmetry-Adapted Perturbation Theory Study and Anharmonic Vibrational Analysis. Molecules, 28(13), Article 5148. https://doi.org/10.3390/molecules28135148
Julkaistu sarjassa
MoleculesPäivämäärä
2023Oppiaine
ResurssiviisausyhteisöKemian opetusKemiaSchool of Resource WisdomChemistry EducationChemistryTekijänoikeudet
© 2023 the Authors
A comprehensive analysis of the intermolecular interaction energy and anharmonic vibrations of 41 structures of the HXeY· · · HX (X, Y = F, Cl, Br, I) family of noble-gas-compound complexes
for all possible combinations of Y and X was conducted. New structures were identified, and their
interaction energies were studied by means of symmetry-adapted perturbation theory, up to secondorder corrections: this provided insight into the physical nature of the interaction in the complexes.
The energy components were discussed, in connection to anharmonic frequency analysis. The results
show that the induction and dispersion corrections were the main driving forces of the interaction,
and that their relative contributions correlated with the complexation effects seen in the vibrational
stretching modes of Xe–H and H–X. Reasonably clear patterns of interaction were found for different
structures. Our findings corroborate previous findings with better methods, and provide new data.
These results suggest that the entire group of the studied complexes can be labelled as “naturally
blueshifting”, except for the complexes with HI.
...
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Computational resources at the CSC-IT Center for Science Ltd. (Espoo, Finland) are acknowledged under project JY2535. The research work in Finland was supported by the Academy of Finland (grant numbers 286844 and 332023). This work was also supported by The National Science Centre (Poland, grant no. 2011/03/D/ST4/01341) and the Interdisciplinary Centre for Mathematical and Computational Modelling of the University of Warsaw (grant no. G56-12). Cal- Molecules 2023, 28, 5148 17 of 24 culations were carried out using resources provided by the Wroclaw Centre for Networking and Supercomputing (https://wcss.pl (accessed on 19 June 2023)), grant No. 321. ...Lisenssi
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