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Partitioning of the interaction‐induced polarizability of molecules in helium environments
Author(s) -
Chołuj Marta,
Błasiak Bartosz,
Bartkowiak Wojciech
Publication year - 2021
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.26544
Subject(s) - polarizability , helium , molecule , chemistry , polarization (electrochemistry) , chemical physics , atomic physics , molecular physics , computational chemistry , physics , organic chemistry
In this study, we analyze the correspondence between the spatial confinement represented by the real chemical environment in the form of helium clusters and by the repulsive analytical potential. In doing so, we perform a decomposition of the interaction‐induced polarizability of the LiH and HF molecules in various helium environments into electrostatic, exchange, repulsion and polarization contributions. The obtained results show that in the low and medium orbital compression region the behavior of the repulsion contribution to the interaction‐induced polarizability of LiH and HF embedded in helium environments is in line with the behavior of the total polarizability of molecules entrapped within the repulsive confining potential.