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Accurate double many-body expansion potential energy surface for triplet H3+. II. The upper adiabatic sheet (2(3)A')
Luis P Viegas1, Mihail Cernei, Alexander Alijah
1Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal.
Abstract:
We report on a global potential energy hypersurface for the upper sheet of the lowest triplet state of H3+. The analytic representation is based on the double many-body expansion theory. The ab initio data points, calculated with a large cc-pV5Z basis, are represented with a root mean square deviation of only 5.54 cm(-1) in the energy region below the H(+)+2H(2S) dissociation threshold. The quasi-bound vibronic states supported by this surface have also been calculated.
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