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Título

Polar di-halogen molecules solvated in bosonic helium clusters: The paradigm of ICl(X)

AutorLara Castells, María Pilar de ; Prosmiti, Rita ; Delgado Barrio, Gerardo ; López Durán, David; Villarreal, Pablo ; Gianturco, Franco Antonio; Jellinek, J.
Palabras claveHelium neutral molecules
Iodine compounds
Atomic clusters
Molecular configurations
SCF calculations
Potential energy functions
Ab initio calculations
Infrared spectra
Spectral line shift
[PACS] Spectroscopy and geometrical structure of atomic and molecular clusters
[PACS] Ab initio calculations (atoms and molecules)
[PACS] Raman and Rayleigh molecular spectra including optical scattering
[PACS] Diffuse molecular spectra; predissociation, photodissociation
Fecha de publicación28-nov-2006
EditorAmerican Physical Society
CitaciónPhysical Review A 74(5): 053201 (2006)
ResumenEnergies and structures of 4He(N)-ICl(X) complexes, N ≤ 30, are determined within the framework of a recently developed Hartree-like approach [Phys. Rev. A 71, 033203 (2005)], in which the He atoms play the role of the electrons and the I and Cl atoms play the role of the nuclei. The potential energy of the system is represented as a sum of the He-ICl triatomic and He-He pair interactions fitted to results of ab initio calculations. The validity of the approach is evaluated through comparisons with the results of "exact" variational calculations performed for the cases of N=1 and 2. The procedure, which furnishes also the wavefunctions, allows for simulation of the infrared spectra of the ICl molecule embedded in the bath of He(N) clusters. Similarly to the case of the "bare" ICl, when the clusters are formed from bosonic He atoms the absorption selection rules lead only to the P and R branches of the spectra (the Q branches are missing). The spectra exhibit a monotonically increasing blueshift, albeit with a decreasing rate, as the cluster size increases.
Descripción11 pages, 6 figures, 5 tables.-- PACS nrs.: 36.40.Mr; 31.15.Ar; 33.20.Fb; 33.80.Gj.
Versión del editorhttp://dx.doi.org/10.1103/PhysRevA.74.053201
URIhttp://hdl.handle.net/10261/14517
DOI10.1103/PhysRevA.74.053201
ISSN1050-2947
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