Patricia Barragán and Rita Prosmiti A DFT-based potential energy surface for the H 7+ cluster International Journal of Quantum Chemistry 113
A global potential energy surface for the H based on density functional theory using the B3(H) hybrid functional, specifically designed for hydrogen-only systems, is presented. The efficiency of this approach to treat the energetics of the intermolecular interactions is analyzed by comparing with CCSD(T) data. Such realistic representations of the potential are of particular interest for polyatomic systems, and this is the first attempt for a description of the H suitable for direct dynamics simulations.
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