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Spectral simulations of polar diatomic molecules immersed in He clusters: application to the ICl (X) molecule

AutorVillarreal, Pablo ; Lara Castells, María Pilar de ; Prosmiti, Rita ; Delgado Barrio, Gerardo ; López Durán, David; Gianturco, Franco Antonio; Jellinek, J.
Palabras clave[PACS] Spectroscopy and geometrical structure of clusters
[PACS] Ab initio calculations
[PACS] Raman and Rayleigh spectra (including optical scattering)
[PACS] Diffuse spectra; predissociation, photodissociation
Fecha de publicación13-ago-2007
EditorRoyal Swedish Academy of Sciences
Institute of Physics Publishing
CitaciónPhysica Scripta 76(3): C96-C103 (2007)
ResumenA recently developed quantum-chemistry-like methodology to study molecules solvated in atomic clusters is applied to the ICl (iodine chloride) polar diatomic molecule immersed in clusters of He atoms. The atoms of the solvent clusters are treated as the 'electrons' and the solvated molecule as a structured "nucleus" of the combined solvent-solute system. The helium–helium and helium-dopant interactions are represented by parametrized two-body and ab initio three-body potentials, respectively. The ground-state wavefunctions are used to compute the infrared (IR) spectra of the solvated molecule. In agreement with the experimental observations, the computed spectra exhibit considerable differences depending on whether the solvent cluster is comprised of bosonic (4He) or fermionic (3He) atoms. The source of these differences is attributed to the different spin-statistics of the solvent clusters. The bosonic versus fermionic nature of the solvent is reflected in the IR absorption selection rules. Only P and R branches with single state transitions appear in the spectrum when the molecule is solvated in a bosonic cluster. On the other hand, when the solvent represents a fermionic environment, quasi-degenerate multiplets of spin states contribute to each branch and, in addition, the Q-branch becomes also allowed. Combined, these two factors explain the more congested nature of the spectrum in the fermionic case.
Descripción8 pages, 4 figures, 2 tables.-- PACS nrs.: 36.40.Mr, 31.15.Ar, 33.20.Fb, 33.80.Gj.
Versión del editorhttp://dx.doi.org/10.1088/0031-8949/76/3/N15
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