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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