The H interaction with the Pd dimer and trimer were studied using multiconfigurational 2 Ž . self-consistent field MC-SCF calculations with the relativistic effective core potential Ž . RECP ; the correlation energy correction was included in the extended multireference Ž . configuration interaction MRCI , variational and perturbative to second order. Here, we considered the Pd first six states:
Pseudopotential SCF-LCAO-MO and variational and perturbative CI calculations were canied out for H, molecule capture by a single Pt atom with CZv symmetry. A pseudopotential for the platinum atom including relativistic effects was used. Singlet and triplet states of the R-H2 interaction having different representations of the mentioned C2" symmetry were studied. The triplet ground state of Pt leads to two A, and B2 states in which the metal atom cannot capture HI; i.e., both have repulsive interaction energies. The electronic state responsible for the capture of H, is the closed-shell, singlet A, excited state. The equilibrium geometry of the system is reached with a broken H-H bond at a HPtH angle of about 100". Additionally another shallower minimum for a singlet A, linear structure is observed. Specific predictions for the thermal and photochemical P t + H2 reactions that can be canied out under matrix isolation conditions are made.
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