A study of the reactions of molecular hydrogen with small gold clusters
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Varganov, Sergey A.
Olson, Ryan M.
Gordon, Mark S.
Mills, Greg
Metiu, Horia
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American Institute of Physics (AIP)
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This work presents a study of reactions between neutral and negatively chargedAunclusters(n=2,3) and molecular hydrogen. The binding energies of the first and second hydrogen molecule to the goldclusters were determined using density functional theory(DFT), second order perturbation theory (MP2) and coupled cluster (CCSD(T)) methods.
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The Journal of Chemical Physics
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