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Multimolecular clusters: Their isomerism and effective characteristics evaluated by quantum chemistry
Author(s) -
Slanina Z.
Publication year - 1979
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.560160112
Subject(s) - quantum chemical , chemistry , enthalpy , quantum chemistry , gibbs free energy , weighting , quantum , computational chemistry , entropy (arrow of time) , thermodynamics , statistical physics , molecule , quantum mechanics , physics , organic chemistry , supramolecular chemistry , acoustics
A method is described for processing the enthalpy, entropy, and Gibbs free energy terms of formation of the individual isomers of n ‐particle clusters obtained by means of quantum‐chemical calculations, to enable a comparison of these partial theoretical characteristics with the overall experimental ones. The general scheme of weighting treatment is illustrated by examples based on recent quantum‐chemical results of studies of isomeric forms of (NO) 2 , (H 2 O) 5 and (D 2 O) 5 , and CH 3 OH · 3H 2 O and CH 3 OH · 6H 2 O clusters.