Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
107 (1997), S. 10085-10095
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
In this work we present a new global fit for the potential energy surface of the LiFH system. This fit is an improvement of a recently published one [Aguado et al., J. Chem. Phys. 106, 1013 (1997)] for which more ab initio points have been calculated (from 644 to 2323). The reaction dynamics is studied using a time dependent treatment in reactant Jacobi coordinates in a body-fixed frame in which the internal coordinates are represented on a grid while Eulerian angles are described in a basis set. The centrifugal sudden approach is tested for total angular momentum J=5 and used to calculate the reaction cross section. The reaction cross section shows oscillations as a function of kinetic energy. This is a consequence of strong interference effects between reactant and product channels and is in agreement with the recent experimental data. © 1997 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.474145
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