Abstract
We report self-consistent LMTO, spin-polarized LMTO, and RLMTO energy band calculations for ThH 2 and PuH 2 in which the zero temperature equations of state were calculated. For ThH 2 the calculated lattice constant, bulk modulus and cohesive energies are 5.397 Å, 99 GPa and 342 kcal/mol, respectively. For PuH 2 the calculated lattice parameters were 4.74 Å (LMTO), 4.89 Å (RLMTO), 4.98 Å (spin-polarized LMTO) compared with a measured value of 5.395 Å. It is deduced that the 5f electrons in PuH 2 are localized.
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