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The CO 2 Trimer: Between Gas and Fluid Phase
Author(s) -
Dyson Anthony J.,
Huber Hanspeter
Publication year - 2001
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/1522-2675(20010613)84:6<1355::aid-hlca1355>3.0.co;2-c
Subject(s) - trimer , chemistry , gas phase , ab initio , process (computing) , phase (matter) , computational chemistry , statistical physics , chemical physics , thermodynamics , organic chemistry , physics , dimer , computer science , operating system
A random search for CO 2 trimers by means of ab initio pair potentials in an additive manner yields, in addition to the two experimentally known isomers, three new ones. This result is independent of the potential applied for four different potentials. A model process for trimer formation is simulated and predicts a reasonably high frequency of formation for at least one of the new isomers, making a new experimental search worthwhile. Elsewhere, these potentials are applied in the same manner to calculate bulk properties of fluids. Their performance in reproducing the experimental structures of trimers gives useful hints of what accuracy can be expected for fluid structures.