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Theoretical characterization of intermolecular vibrational states through the multi-configuration time dependent Hartree approach: The He 2,3ICl clusters

AuthorsValdés, Álvaro ; Prosmiti, Rita ; Villarreal, Pablo ; Delgado Barrio, Gerardo
Issue Date2011
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 135: 244309 (2011)
AbstractBenchmark, full-dimensional calculations on the ground and excited vibrational states for the tetra-, and penta-atomic weakly bound He 2,3ICl complexes are reported. The representation of the potential energy surfaces includes three-body HeICl potentials parameterized to coupled-cluster singles, doubles, and perturbative triples ab initio data. These terms are important in accurately describing the interactions of such highly floppy systems. The corresponding 6D/9D computations are performed with the multi-configuration time dependent Hartree method, using natural potential fits, and a mode combination scheme to optimize the computational effort in the improved relaxation calculations. For these complexes several low-lying vibrational states are computed, and their binding energies and radial/angular probability density distributions are obtained. We found various isomers which are assigned to different structural models related with combinations of the triatomic isomers, like linear, T-shaped, and antilinear ones. Comparison of these results with recent experimental data is presented, and the quantitative deviations found with respect to the experiment are discussed. © 2011 American Institute of Physics.
Identifiersdoi: 10.1063/1.3671611
issn: 0021-9606
Appears in Collections:(CFMAC-IFF) Artículos
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