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Exploring the first‐shell and second‐shell structures arising in the microsolvation of Li + by rare gases
Author(s) -
Jesus Wanderson S.,
Marques Jorge M. C.,
Prudente Frederico V.,
Pereira Francisco B.
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25860
Subject(s) - solvation , chemistry , maxima and minima , shell (structure) , potential energy , solvation shell , atomic physics , rare gas , computational chemistry , physics , ion , materials science , mathematical analysis , mathematics , organic chemistry , composite material
An evolutionary algorithm was used to search for the low‐energy structures of Li + Ar n and Li + Kr n ( n = 1 − 14). Two functions were used to describe the interaction potential at the CCSD(T)/aug‐cc‐pVQZ level of theory: one is based on a sum of all pair potentials, whereas the other includes three‐body interactions. In general, the global minimum structures are similar for both Li + Ar n and Li + Kr n . Modifications in the octahedral structure of the first solvation shell lead to a high‐energy penalty. Conversely, the second solvation shell shows a panoply of minima with similar energies that are likely to be interconverted. Post‐optimization at the MP2 level confirmed that, for n = 2 and 3, one has to include three‐body terms in the potential to reproduce the low‐energy structures. Additionally, MP2 calculations indicate that energy reorder of the global minimum structure observed for Li + Kr 8 is related to the Kr 3 Axilrod‐Teller‐Muto term included in the potential.