Geometries and energy separations of 28 electronic states of Ge5

Geometries and energy separations of 28 low-lying electronic states of Ge5 with different structures (trigonal bipyramid, D3h; edge-capped tetrahedron, C2v; tetragonal pyramid, C4v; planar square, D4h; planar pentagon, D5h; linear, D∞h; and tetrahedron, Td) are investigated in this study. We employ...

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Bibliographic Details
Published in:The Journal of chemical physics 1996-10, Vol.105 (14), p.5901-5906
Main Authors: Dai, Dingguo, Balasubramanian, K.
Format: Article
Language:English
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Summary:Geometries and energy separations of 28 low-lying electronic states of Ge5 with different structures (trigonal bipyramid, D3h; edge-capped tetrahedron, C2v; tetragonal pyramid, C4v; planar square, D4h; planar pentagon, D5h; linear, D∞h; and tetrahedron, Td) are investigated in this study. 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 3.86 million configurations. Atomization and dissociation energies of Ge5 are computed and compared with smaller clusters.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.472431