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Title: | A theoretical investigation on the spectrum of the Ar trimer for high rotational excitations |
Authors: | Márquez-Mijares, Maykel CSIC; Pérez de Tudela, Ricardo CSIC ORCID; González-Lezana, Tomás CSIC ORCID ; Roncero, Octavio CSIC ORCID ; Miret-Artés, Salvador CSIC ORCID; Delgado Barrio, Gerardo CSIC ORCID ; Villarreal, Pablo CSIC ORCID; 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 | URI: | http://hdl.handle.net/10261/14369 | DOI: | 10.1063/1.3115100 | ISSN: | 0021-9606 |
Appears in Collections: | (CFMAC-IFF) Artículos |
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