Ab initio calculations of energy transfer and non-additivity in the He-Ne laser system |
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Authors: | AS Shalabi MM Assem S Abd El-Aal MA Kamel MM Abd El-Rahman |
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Institution: | (1) Department of Chemistry, Faculty of Science, Benha University, Benha, Egypt, EG;(2) Departments of Physics, Faculties of Education and Science, Ain Shams University, Cairo, Egypt, EG |
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Abstract: | 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.
Received: 15 December 1998 / Received in final form: 20 March 1999 |
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Keywords: | 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 |
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