An ab initio potential energy surface for the reaction N+ + H2 → NH+ + H |
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Authors: | Martin A. Gittins David M. Hirst |
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Affiliation: | Department of Molecular Sciences, University of Warwick, Coventry CV 4 7AL, UK |
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Abstract: | Preliminary results of ab initio unrestricted Hartree-Fock calculations for the potential energy surface for the reaction N+ + H2 → NH+ + H are reported. For the collinear approach of N+ to H2, the 3Σ? surface has no activation barrier and has a shallow well (ca. 1 eV). For perpendicular approach (C2v symmetry) the 3B2 state is of high energy, the 3A2 state has a shallow well but as the bond angle increases the 3B1 state decreases in energy to become the state of lowest energy. Neither the collinear nor the perpendicular approaches give adiabatic pathways to the deep potential well of 3B1 (HNH)+. |
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