Abstract
Abstract Geometries and energy separations of low-lying electronic states of Pd 5 with different structures (tetragonal pyramid, C 4v ; edge-capped tetrahedron, C 2v ; trigonal bipyramid, D 3h ; square planar, D 4h ; planar pentagon, D 5h ; and tetrahedron, T d ) are investigated using complete active space multiconfiguration self-consistent-field method (CASSCF) followed by large-scale multi-reference singles+doubles configuration interaction (MRSDCI) computations that included 3.3 million configurations. The 1 A 1 electronic state with tetragonal pyramidal (C 4v ), the 3 B 2 electronic state with edge-capped tetrahedral (C 2v ) and the 3 E ′ electronic state with trigonal bipyramidal (D 3h ) geometries are candidates for the ground state of Pd 5 . Atomization and dissociation energies of Pd 5 are computed.
Published Version
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