Abstract
Electronic states of Sn5 with different geometrical structures, such as the trigonal bipyramid (D3h), edge-capped tetrahedron (C2v), tetragonal pyramid (C4v), planar pentagon (D5h), planar square (D4h), linear (D∞h), and tetrahedron (Td), are studied. We employ the complete active space multiconfiguration self-consistent-field method (CASSCF) followed by large scale multireference singles + doubles configuration interaction (MRSDCI) computations that included up to 3.62 million configurations to investigate the geometries and energy separations of 24 low-lying electronic states of Sn5. The 1A1‘ electronic state with trigonal bipyramidal (D3h) geometry is found as the ground state of Sn5, with several low-lying excited triplet states. The atomization energy of Sn5 was computed and compared with smaller clusters.
Published Version
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