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

Authors:Márquez-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
Keywords:Angular momentum, Argon, Bound states, Probability, 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 Date:15-Apr-2009
Publisher:American Institute of Physics
Citation:Journal of Chemical Physics 130(15): 154301 (2009)
Abstract:A 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.
Description:11 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
Appears in Collections:(CFMAC-IFF) Artículos

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