An ab initio study of the collinear reaction of Fe<sup>+</sup> ( <sup>4</sup>F) and Fe<sup>+</sup> (<sup>6</sup>D) with H<inf>2</inf>

M. Sodupe, J. M. Lluch, A. Oliva, F. Illas, J. Rubio

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Abstract

The collinear reaction of Fe+ (4F) and Fe+ (6D) with H2 leading to FeH+ and H has been studied at the configuration interaction (CI) level of theory, using a relativistic pseudopotential approach. The 6D electronic state of Fe+ reacts with H2 through a very large energy barrier that slightly exceeds the endothermicity of the reaction. The 4F electronic state appears to be much more reactive than the 6D state, in good agreement with the experimental results. © 1991 American Institute of Physics.
Original languageEnglish
Pages (from-to)4352-4355
JournalThe Journal of Chemical Physics
Volume94
Issue number6
DOIs
Publication statusPublished - 1 Jan 1991

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