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A theoretical investigation on the spectrum of the Ar trimer for high rotational excitations

AuthorsMárquez-Mijares, Maykel ; Pérez de Tudela, Ricardo ; González-Lezana, Tomás ; Roncero, Octavio ; Miret-Artés, Salvador ; Delgado Barrio, Gerardo ; Villarreal, Pablo ; Baccarelli, Isabella; Gianturco, Franco Antonio; Rubayo-Soneira, Jesús
KeywordsAngular momentum
Bound states
Rotational states
Rotational-vibrational states
Variational techniques
Vibrational states
[PACS] Vibration-rotation analysis (molecular spectra)
[PACS] Rotational analysis (molecular spectra)
[PACS] Molecular rotation, vibration, and vibration-rotation constants
[PACS] Vibrational analysis (molecular spectra)
[PACS] Variational techniques in atomic and molecular physics
Issue Date15-Apr-2009
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 130(15): 154301 (2009)
AbstractA detailed study of the rovibrational spectrum of the Ar trimer is performed by means of an exact hyperspherical coordinate (HC) method and a variational approach based on distributed Gaussian functions (DGFs) to describe the interparticle distances. The good agreement observed between the energy levels obtained with both procedures for high values of the total angular momentum (J=15 and 20) reveals the quality of the DGF method to describe the rotation of the title system. Rotational constants for the lowest bound states, obtained as averages for each vibrational state, have been obtained and compared to previous results. A detailed analysis of density probability functions obtained by means of the HC approach for rovibrational states at J=0 and 20 shows close similitudes thus supporting the vibration-rotation separation adopted within the DGF scheme for the Ar3 system.
Description11 pages, 2 figures, 4 tables.-- PACS nrs.: 33.20.Vq; 33.20.Sn; 33.15.Mt; 33.20.Tp; 31.15.xt.
Publisher version (URL)http://dx.doi.org/10.1063/1.3115100
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