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Closed Access item Temperature dependence of the energetics and structure for the Ar dimer and trimer

Authors:Pérez de Tudela, Ricardo
Márquez-Mijares, Maykel
González Lezana, Tomás
Roncero, Octavio
Miret-Artés, Salvador
Delgado Barrio, Gerardo
Villarreal, Pablo
Issue Date:2011
Publisher:Wiley-Blackwell
Citation:International journal of quantum chemistry 111: 472- 479 (2011)
Abstract: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 Ar2 case reveals that the system only evolves between the equilibrium configuration and the breaking of the Ar - Ar 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 Ar - Ar2 structure was manifested. © 2010 Wiley Periodicals, Inc.
URI:http://hdl.handle.net/10261/57821
Identifiers:doi: 10.1002/qua.22729
issn: 0020-7608
Appears in Collections:(CFMAC-IFF) Artículos

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