Theoretical study of the excited states of NeH and of their non-adiabiatic couplings: A preliminary for the modeling of the dissociative recombination of NeH+
Abstract
Potential energy curves and matrix elements of radial non-adiabatic couplings of the 2Σ+ and 2Π states of the NeH molecule are calculated using the electronic structure package MOLPRO, in view of the study of the reactive collisions between low-energy electrons and NeH+.
Article Details
Journal Info
The Journal of Chemical Physics
American Institute of Physics
Authors (6)
R. Hassaine
LOMC CNRS-UMR6294, Université le Havre Normandie 1 , F-76058 Le Havre,
D. Talbi
LUPM CNRS-UMR5299, Université de Montpellier 2 , F-34095 Montpellier,
R. P. Brady
Department of Physics and Astronomy, University College London , Gower Street, WC1E 6BT London,
J. Zs. Mezei
LOMC CNRS-UMR6294, Université le Havre Normandie 1 , F-76058 Le Havre,
J. Tennyson
LOMC CNRS-UMR6294, Université le Havre Normandie 1 , F-76058 Le Havre,
I. F. Schneider
LOMC CNRS-UMR6294, Université le Havre Normandie 1 , F-76058 Le Havre,