Geometries and energy separations of 28 electronic states of Ge-5

被引:24
作者
Dai, DG
Balasubramanian, K
机构
[1] Department of Chemistry and Biochemistry, Arizona State University, Tempe
关键词
D O I
10.1063/1.472431
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Geometries and energy separations of 28 low-lying electronic states of Ge-5 with different structures (trigonal bipyramid, D-3h; edge-capped tetrahedron, C-2v; tetragonal pyramid, C-4v; planar square, D-4h; planar pentagon, D-5h; linear, D-infinity h; and tetrahedron, T-d) 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 Ge-5 are computed and compared with smaller clusters. (C) 1996 American Institute of Physics.
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页码:5901 / 5906
页数:6
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