A b i n i t i o calculation of adiabatic potential surfaces for Ne*(2p53s,1,3P)+H2(1Σ+g)
- 15 November 1987
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 87 (10), 6000-6003
- https://doi.org/10.1063/1.453523
Abstract
Adiabatic potential surfaces have been computed ab initio for molecular states dissociating into Ne* (2p 53s,1,3P)+H2(1Σ+g). The distance R between Ne* and H2 ranges from 5 up to 50 a0. The distance r between H atoms is kept constant, equal to its equilibrium value (1.4 a0). The interaction with the electronic continuum is ignored. Potentials, including spin–orbit interaction, are fitted to analytic forms. Specific molecular properties of the system are discussed.Keywords
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