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Energetics and solvation structure of a dihalogen dopant (I2) in 4He clusters

AuthorsPérez de Tudela, Ricardo ; Barragán, Patricia ; Valdés, Álvaro ; Prosmiti, Rita
Issue Date28-May-2014
PublisherAmerican Chemical Society
CitationThe journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 118: 6492- 6500 (2014)
AbstractThe energetics and structure of small HeNI2 clusters are analyzed as the size of the system changes, with N up to 38. The full interaction between the I2 molecule and the He atoms is based on analytical ab initio He-I2 potentials plus the He-He interaction, obtained from first-principle calculations. The most stable structures, as a function of the number of solvent He atoms, are obtained by employing an evolutionary algorithm and compared with CCSD(T) and MP2 ab initio computations. Further, the classical description is completed by explicitly including thermal corrections and quantum features, such as zero-point-energy values and spatial delocalization. From quantum PIMC calculations, the binding energies and radial/angular probability density distributions of the thermal equilibrium state for selected-size clusters are computed at a low temperature. The sequential formation of regular shell structures is analyzed and discussed for both classical and quantum treatments. © 2014 American Chemical Society.
Description9 pags.; 6 figs.; 3 tabs.
Publisher version (URL)http://dx.doi.org/10.1021/jp502994g
Identifiersdoi: 10.1021/jp502994g
issn: 1520-5215
Appears in Collections:(CFMAC-IFF) Artículos
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