Abstract
Using quasi-relativistic CNDO method the electronic structure of1[Pd14 ...n H]q clusters (n=0 or 2) with various total charges, q, is investigated for various H-H configurations. All systems are more stable for q=−2 than for q=0. Lower unit cell dimensions cause the energy stabilization of the H-H subsystem, the dihydrogen charge is more positive and the H-H bond is stronger. The results on electronic structure calculations indicate the existence of higher electron states with significant shifts of energy minima.
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Breza, M. On electronic structure of H2 in palladium. Czech J Phys 42, 439–446 (1992). https://doi.org/10.1007/BF01598741
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DOI: https://doi.org/10.1007/BF01598741