Semiclassical collision dynamics with multiple potential surfaces: The H ( 1 2 S ) + N + 2 example
(1999) Physical review. A, Atomic, molecular, and optical physics —
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- Abstract
- A simple nonadiabatic process, the collision between an atom and a diatomic homonuclear molecular ion giving rise to different electronic states of the ionic fragment, is considered for the case of the triatomic system N2H1, in the energy range of 3–40 eV. New correlated potential-energy surfaces, originating from a previous full-dimension multireference double configuration-interaction calculation, are employed and the dynamical calculations on these surfaces are performed by applying the semiclassical multichannel S matrix in its recent refinements. The collision is studied in a simplified approach where the system remains fixed in a collinear arrangement. The dynamical coordinate is the distance between the H projectile and the N 1 center of mass 2 while the N 1 vibrations are included a posteriori in a parametric scheme. First the conditional probabilities for 2 the nonadiabatic processes involved are extracted from the computed S matrix and then probabilities at differ- ent impact parameters are obtained. The corresponding total cross sections for the two main processes considered, N 1(1 2S1)1H(1 2S) ̃N 1(1 2S1)1H(1 2S) and N 1(1 2S1)1H(1 2S) ̃N 1(2 2S1) 2g2u2u2u 1H(1 2S), are finally computed. The nonadiabatic cross sections reveal that the formation of N 1 in its lowest 2 excited state is largely preferred. An immediate application of this theoretical work is suggested in order to stimulate and direct further ion-molecule experiments on the H(1 2S)1N 1 system.
- Affiliations
University of Rome, "La Sapienza"
Citations
Gianturco, F. A., & Materzanini, G. (1999). Semiclassical collision dynamics with multiple potential surfaces: The H ( 1 2 S ) + N + 2 example. Physical review. A, Atomic, molecular, and optical physics. https://hdl.handle.net/2078.5/25347