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Theoretical study of the reaction Ne + H + 2 → NEH + + H in the 2 A′ ground state
Author(s) -
Urban J.,
Jaquet R.,
Staemmler V.
Publication year - 1990
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560380229
Subject(s) - atomic physics , excited state , surface (topology) , ground state , potential energy surface , chemistry , yield (engineering) , scattering , electron , geometry , physics , ab initio , quantum mechanics , thermodynamics , mathematics , organic chemistry
Abstract A three‐dimensional potential energy surface for the 2 A′ ground state of the system (NeH 2 ) + ( 2 Σ + in collinear geometry) has been calculated at SCF and CEPA levels. This surface describes the abstraction reaction\documentclass{article}\pagestyle{empty}\begin{document}$$ {\rm Ne} + {\rm H}^ + _2 \to {\rm NeH}^{\rm + } + {\rm H}, $$\end{document} which is endoergic by 0.57 eV (Δ H 0 0 ) and has been studied recently by different experimental groups at low collision energies. Our CEPA calculations yield an endoergicity of 0.55 eV (Δ H 0 0 ). The 2 A′ surface has a minimum at collinear geometry with R Ne—H = 2.29 a 0 and R HH = 2.08 a 0 and a well depth of 0.49 eV relative to Ne + H + 2 . The effects of electron correlation on the shape of the surface and on the well depth are discussed. An analytic fit of the collinear part of the surface has been constructed based on Simon's proposal of using polynomials in the coordinates ( R R e )/R instead of ( R R e ). The fitted potential is used for quantum mechanical scattering calculations with the finite element method ( FEM ). Preliminary results for reaction probabilities for H + 2 in different vibrationally excited states are given and compared to the experimental results.