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An overview on potential energy surfaces of rare-gas dihalogen van der Waals clusters

AuthorsDelgado Barrio, Gerardo CSIC ORCID ; Prosmiti, Rita CSIC ORCID; Valdés, Álvaro CSIC ORCID; Villarreal, Pablo CSIC ORCID
Keywords[PACS] Ab initio calculations
[PACS] Potential energy surfaces for ground electronic states
[PACS] Potential energy surfaces for excited electronic states
[PACS] Bond strengths, dissociation energies
[PACS] Vibration-rotation analysis
[PACS] Spectroscopy and geometrical structure of clusters
Issue DateJan-2006
PublisherRoyal Swedish Academy of Sciences
Institute of Physics Publishing
CitationPhysica Scripta 73(1): C57-C63 (2006)
AbstractIn this review we report on interaction potential surface calculations of Rg–XY (Rg = rare gas and X, Y = halogens) van der Waals (vdW) complexes. Experimental data available on the structure and dynamics of such systems mainly originate from the B ← X excitation spectroscopy and, therefore, potential surfaces for both electronic states involved are required for the theoretical treatments. Hence, ab initio technology is used at the coupled-cluster (CCSD(T)) level of theory for constructing these surfaces. Relativistic effects are included with the use of large-core pseudo-potentials for the halogen atoms, while efficient augmented correlation-consistent polarized basis sets are employed for the Rg ones, to ensure saturation in interaction energies in the highest level of electron correlation treatment. For all ground state Rg–dihalogen systems studied, the potential surface shows minima for both linear and T-shaped orientations. In contrast, the potential surfaces of the electronically B excited state complexes present T-shaped minimum. Variational calculations for both electronic potentials are performed to calculate the bound states of the ground and B excited vdW complexes, and binding energies, vibrationally averaged structures and spectral shifts are determined. Here, an application of the present methodology on the ground X and B excited HeI2 conformers is reported and the obtained results are discussed in terms of available experimental data.
Description7 pages, 3 figures, 1 table.-- PACS nrs.: 31.15.A-, 31.50.Bc, 31.50.Df, 33.15.Fm, 33.20.Vq, 36.40.Mr.-- Available online Dec 21, 2005.
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