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Computational Study of the Dissolution of Some Atomic and Diatomic Species in the Square and Hexagonal 2‐D Helium Lattices
Author(s) -
Zanjanchi Farzaneh,
Sabzyan Hassan
Publication year - 2008
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.200800143
Subject(s) - diatomic molecule , chemistry , dissolution , helium , ab initio , helium atom , hexagonal crystal system , ab initio quantum chemistry methods , molecule , crystallography , computational chemistry , atomic physics , physics , organic chemistry
Dissolution of some industrially relevant atomic and diatomic species (Ar, Ne, H, O, H 2 , N 2 and O 2 ) in the 5 × 5 2‐D hexagonal and square helium lattices, as the model of the liquid helium cryogen, has been studied using ab initio MP2/6‐31++G computations. Structural, electronic and thermochemical properties have been calculated and analyzed for these solution lattices. Results of these calculations show that dissolution of Ar, Ne, H and H 2 species is more favored at higher temperatures. A reverse trend is observed for the dissolution of O, N 2 and O 2 species. A staggered orientation is preferred by all diatomic species in both lattices. Results of this study also show that breakage of the O 2 molecule becomes slightly easier in the 2‐D helium lattices as compared with that of the H 2 molecule. Effect of the cavity geometry and size, and position of the solute in the lattice have also been studied. Analysis of the results shows that the range of the interaction between the solute and solvent atoms is only one helium layer.