Microsolvation of Li+ in a Mixture of Argon and Krypton: Unveiling the Most Stable Structures of the Clusters
The microsolvation of Li+ by both argon and krypton atoms has been studied based on a new potential energy surface that includes two- and three-body interactions; the potential terms involving the lithium ion were calibrated with CCSD(T)/aug-cc-pVQZ energies after being corrected for the basis-set...
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| Published in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 123; no. 13; pp. 2867 - 2873 |
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| Main Authors: | , , |
| Format: | Journal Article |
| Language: | English |
| Published: |
United States
American Chemical Society
04-04-2019
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| Online Access: | Get full text |
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| Summary: | The microsolvation of Li+ by both argon and krypton atoms has been studied based on a new potential energy surface that includes two- and three-body interactions; the potential terms involving the lithium ion were calibrated with CCSD(T)/aug-cc-pVQZ energies after being corrected for the basis-set superposition error. The structures of the Li+Ar n Kr m ( n + m ≤ 20 ) clusters arising from global optimization show a first solvation shell preferentially occupied by krypton atoms. These binary-solvent microsolvation clusters are most stable when the total number of krypton (argon) atoms occupy the first (second) solvation shell. |
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| ISSN: | 1089-5639 1520-5215 |
| DOI: | 10.1021/acs.jpca.9b00960 |