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Title

Full-dimensional multi configuration time dependent Hartree calculations of the ground and vibrationally excited states of He2,3Br2 clusters

AuthorsValdés, Álvaro ; Prosmiti, Rita ; Villarreal, Pablo ; Delgado Barrio, Gerardo
Issue Date2011
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 135: 054303 (2011)
AbstractQuantum dynamics calculations are reported for the tetra-, and penta-atomic van der Waals HeNBr2 complexes using the multiconfiguration time-dependent Hartree (MCTDH) method. The computations are carried out in satellite coordinates, and the kinetic energy operator in this set of coordinates is given. A scheme for the representation of the potential energy surface based on the sum of the three-body HeBr2 interactions at CSSD(T) level plus the He-He interaction is employed. The potential surfaces show multiple close lying minima, and a quantum description of such highly floppy multiminima systems is presented. Benchmark, full-dimensional converged results on ground vibrational/zero-point energies are reported and compared with recent experimental data available for all these complexes, as well as with previous variational quantum calculations for the smaller HeBr2 and He2Br2 complexes on the same surface. Some low-lying vibrationally excited eigenstates are also computed by block improved relaxation calculations. The binding energies and the corresponding vibrationally averaged structures are determined for different conformers of these complexes. Their relative stability is discussed, and contributes to evaluate the importance of the multiple-minima topology of the underlying potential surface. © 2011 American Institute of Physics.
URIhttp://hdl.handle.net/10261/57860
DOI10.1063/1.3618727
Identifiersdoi: 10.1063/1.3618727
issn: 0021-9606
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