The interaction between LiH and H has been calculated using a Coupled Cluster approach in view of examining the strength of the coupling between the impinging atom and the rovibrational LiH states in low energy collision regimes. The potential energy surface was thus obtained by considering not only the angular anisotropy but also the dependence of the interaction energy on the vibrational motion of the LiH molecule, hence producing the strength of the vibrational coupling. The main objective is that of gaining a realistic description of the interaction in the sub-reactive region. The results of our calculations show here that this interaction should be used in conjunction with that of the reactive configurational space because of the strong coupling between the non-reactive and the reactive channels in the present system makes the full reactive scattering calculations a more reliable way to obtain realistic cross-sections also for inelastic relaxation and excitation processes.

Computed orientational anisotropy and vibrational couplings for the LiH + H interaction potential / E. Bodo, F.A. Gianturco, R. Martinazzo, M. Raimondi. - In: THE EUROPEAN PHYSICAL JOURNAL. D, ATOMIC, MOLECULAR AND OPTICAL PHYSICS. - ISSN 1434-6060. - 15:3(2001 Sep), pp. 321-329.

Computed orientational anisotropy and vibrational couplings for the LiH + H interaction potential

R. Martinazzo;M. Raimondi
2001-09

Abstract

The interaction between LiH and H has been calculated using a Coupled Cluster approach in view of examining the strength of the coupling between the impinging atom and the rovibrational LiH states in low energy collision regimes. The potential energy surface was thus obtained by considering not only the angular anisotropy but also the dependence of the interaction energy on the vibrational motion of the LiH molecule, hence producing the strength of the vibrational coupling. The main objective is that of gaining a realistic description of the interaction in the sub-reactive region. The results of our calculations show here that this interaction should be used in conjunction with that of the reactive configurational space because of the strong coupling between the non-reactive and the reactive channels in the present system makes the full reactive scattering calculations a more reliable way to obtain realistic cross-sections also for inelastic relaxation and excitation processes.
Settore CHIM/02 - Chimica Fisica
THE EUROPEAN PHYSICAL JOURNAL. D, ATOMIC, MOLECULAR AND OPTICAL PHYSICS
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/182491
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