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 Ar(3) system.
A theoretical investigation on the spectrum of the Ar trimer for high rotational excitations / M., Márquez Mijares; R., Pérez de Tudela; T., González Lezana; O., Roncero; S., Miret Artés; G., Delgado Barrio; P., Villarreal; Baccarelli, Isabella; Gianturco, Francesco Antonio; J., Rubayo Soneira. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 130:(2009), pp. 154301-1-154301-11. [10.1063/1.3115100]
A theoretical investigation on the spectrum of the Ar trimer for high rotational excitations
BACCARELLI, ISABELLA;GIANTURCO, Francesco Antonio;
2009
Abstract
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 Ar(3) system.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
