https://doi.org/10.1007/s100530050364
Ab initio calculations of energy transfer and non-additivity in the He-Ne laser system
1
Department of Chemistry, Faculty of Science, Benha University, Benha, Egypt
2
Departments of Physics, Faculties of Education and Science, Ain Shams University, Cairo, Egypt
Received:
15
December
1998
Revised:
20
March
1999
Published online: 15 September 1999
Ab initio calculations were performed for several suggested mechanisms of energy
transfer between helium metastable particles and neon. Optimized geometries and excited-state
energies were calculated for neon excited-state complexes and the convergence properties of the
non-additive contributions to the interaction energies were examined. The most probable
excitation-transfer mechanism was found to be 
based on an energy difference of 0.0674 eV
between the triplet excited state of 
and the singlet excited state of
. No theoretical evidence was found for the production of neon singlet
excited-state complexes other than 20.0858 to 20.4875 eV by the considered two-, three- and four-body
models of energy transfer processes. The energy curves of the reactions involving the excited-state
complexes and 
are provided and compared with the previously
reported experimental results on the reaction 
. The relation between the probability of energy
transfer and laser activity is discussed. The non-additive contribution to the total interaction
energy of the nominated 
intermediate complex was found to be negligible,
pointing to the possibility of constructing model potentials and simulation of larger systems.
PACS: 34.20.-b – Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions / 31.30.-i – Corrections to electronic structure / 31.50.+w – Excited states
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 1999
