Volume 438, Number 1, July IV 2005
|Page(s)||31 - 37|
|Published online||06 July 2005|
Dissociative recombination of e + HCNH+: Diabatic potential curves and dynamics calculations
Department of Physics, Lehigh University, 16 Memorial Dr. East, Bethlehem, PA, 18015, USA e-mail: firstname.lastname@example.org
2 LETMEX, Muséum National d'Histoire Naturelle, 57 rue Cuvier, Case Postale 52, 75231 Paris Cedex 05, France e-mail: email@example.com
Accepted: 13 April 2005
Adiabatic and diabatic potential curves are obtained for linear HCNH. The electronic states of this molecule are characterized by strong mixing of valence and Rydberg configurations. Molecular orbitals for these two classes of configurations are determined separately and then combined. Large scale calculations at the level of single and double excitations from a multi-configuration reference are performed. The calculations confirm the earlier results of Talbi & Ellinger (1998, Chem. Phys. Lett., 288, 155). Diabatic potential curves are determined using the block diagonalization method and are used to estimate the width Γ for electron capture by HCNH+. Rates for dissociative recombination through the CH bond and through the NH bond (which lead to HNC + H and HCN + H, respectively) are calculated using a simple quasi-diatomic model. None of the calculated results suggests a strong difference in the rates for production of HNC and HCN.
Key words: molecular processes / ISM: abundances
© ESO, 2005
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.