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Structure and dynamics of small I2... Hen van der Waals clusters (n = 1-9)

AutorGarcía Vela, Alberto ; Villarreal, Pablo ; Delgado Barrio, Gerardo
Fecha de publicación1-jun-1990
EditorAmerican Institute of Physics
CitaciónJournal of Chemical Physics 92: 6504-6513 (1990)
ResumenEnergetics and dynamics of van der Waals (vdW) I2⋯He n clusters are studied in an approximate way by using a model that considers 2n+1 degrees of freedom, that is, the I2 stretch and the 2n stretching and bending modes of the He atoms restricted to move along a plane perpendicular to the I2axis. For n=2,3 a configuration-interaction treatment is carried out to obtain energy levels. For n=4-8, ground-level energies are estimated from those corresponding to n=2,3 and the geometric relationships among the n vdW bonds. A quasiclassical trajectory approach is used to study the dynamics of these clusters, and lifetimes and half-widths for vibrational predissociation have been calculated for n=1-9. A large increase in the half-width of n=9 with respect to the cases n=1-8 is observed, which would imply the existence of a first coordination shell for He about I2 containing eight atoms. Also, it is found that the mechanisms of dissociation for these clusters become statistical as the number of vdW bonds increases. © 1990 American Institute of Physics.
Descripción10 pags., 3 figs., 5 tabs.
Versión del editorhttps://doi.org/10.1063/1.458285
Identificadoresdoi: 10.1063/1.458285
issn: 0021-9606
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