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Ab initio potential energy surface and spectrum of the B(3Π) state of the HeI2 complex

AuthorsValdés, Álvaro ; Prosmiti, Rita ; Villarreal, Pablo ; Delgado Barrio, Gerardo ; Werner, Hans-Joachim
KeywordsHelium compounds
Ab initio calculations
Potential energy surfaces
Relativistic corrections
Configuration interactions
Spin-orbit interactions
Molecular configurations
Coupled cluster calculations
Bound states
Binding energy
Spectral line shift
[PACS] Ab initio calculations (atoms and molecules)
[PACS] Potential energy surfaces (atoms and molecules)
[PACS] Molecular fluorescence and phosphorescence spectra
[PACS] General molecular conformation and symmetry; stereochemistry
[PACS] Coupled cluster theory (atoms and molecules)
[PACS] Molecular line and band widths, shapes, and shifts
Issue Date22-May-2007
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 126(20): 204301 (2007)
AbstractThe three-dimensional interaction potential for I2(B 3Π0(u)+)+He is computed using accurate ab initio methods and a large basis set. Scalar relativistic effects are accounted for by large-core relativistic pseudopotentials for the iodine atoms. Using multireference configuration interaction calculations with subsequent treatment of spin-orbit coupling, it is shown for linear and perpendicular structures of the complex that the interaction potential for I2(B 3Π0(u)+)+He is very well approximated by the average of the 3A' and 3A'' interaction potentials obtained without spin-orbit coupling. The three-dimensional 3A' and 3A'' interaction potentials are computed at the unrestricted open-shell coupled-cluster level of theory using large basis sets. Bound state calculations based on the averaged surface are carried out and binding energies, vibrationally averaged structures, and frequencies are determined. These results are found to be in excellent accord with recent experimental measurements from laser-induced fluorescence and action spectra of HeI2. Furthermore, in combination with a recent X-state potential, the spectral blueshift is obtained and compared with available experimental values.
Description9 pages, 6 figures, 4 tables.-- PACS nrs.: 31.15.Ar; 31.50.-x; 33.50.Dq; 33.15.Bh; 31.15.Dv; 33.70.Jg.
Publisher version (URL)http://dx.doi.org/10.1063/1.2737782
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