TITLE

Geometries and energy separations of 28 electronic states of Ge5

AUTHOR(S)
Dai, Dingguo; Balasubramanian, K.
PUB. DATE
October 1996
SOURCE
Journal of Chemical Physics;10/8/1996, Vol. 105 Issue 14, p5901
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
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. © 1996 American Institute of Physics.
ACCESSION #
7625112

 

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