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Temperature dependence of the energetics and structure for the Ar dimer and trimer
Author(s) -
Pérez De Tudela R.,
MárquezMijares M.,
GonzálezLezana T.,
Roncero O.,
MiretArtés S.,
DelgadoBarrio G.,
Villarreal P.
Publication year - 2011
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.22729
Subject(s) - trimer , dimer , equilateral triangle , chemistry , rotational–vibrational spectroscopy , monte carlo method , energetics , molecular dynamics , potential energy , molecular physics , computational chemistry , physics , statistical physics , atomic physics , thermodynamics , molecule , geometry , mathematics , statistics , organic chemistry
A path‐integral Monte Carlo (PIMC) method has been used to investigate the dynamics of the Ar dimer and trimer with temperature. Energy and radial distributions are compared with estimates obtained from alternative approaches based on the calculation of the discrete and continuum rovibrational spectra of the two systems. The analysis of the Ar 2 case reveals that the system only evolves between the equilibrium configuration and the breaking of the ArAr bond. This feature thus differs from the situation observed for the trimer in a previous study where the existence of a collinear isomer between the equilateral arrangement and the predissociative ArAr 2 structure was manifested. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011