Potential energies and rainbow angle scattering cross sections for NaH+and KH+
- 1 January 1980
- journal article
- Published by IOP Publishing in Journal of Physics B: Atomic and Molecular Physics
- Vol. 13 (2) , 297-308
- https://doi.org/10.1088/0022-3700/13/2/018
Abstract
Configuration interaction (CI) potentials have been calculated for the five lowest 2 Sigma molecular states of NaH+ and KH+. Studies were made of the sensitivity of the potential well parameters to different types of electronic correlation energy. For the A2 Sigma state leading to H++Na, a calculation which included no electronic correlation energy was sufficient to obtain the converged values Re=8.0 a0 and De=0.47 eV. For the A2 Sigma state of KH+, it was necessary to include the electronic correlation energy between the valence and the M shell to obtain Re=8.7 a0 and De=0.61 eV. Rainbow angle scattering calculations were performed using the calculated potentials at collision energies from 10 to 40 eV to determine tau R approximately=32 eV deg for H++Na and tau R approximately=42 eV deg for H++K.Keywords
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