摘要: Ab initio calculations have been carried out for the ground state of H 5 + in order to predict its equilibrium geometry, binding energy, enthalpy formation, and features H2 · 3 interaction at large intermediate intermolecular distances. The extended basis set Gaussian functions was carefully optimized describe various kinds interactions. Electron correlation accounted by means CI calculations. Different from previous studies we find a D 2d geometry with D e = 7.4 kcal/mol ΔH 300 0 ≈−8.7 kcal/mol. potential surface turns be extremely shallow vicinity structure which results great mobility central nucleus room temperature.
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