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Electronic states of the Ga3As2 and Ga2As3 clusters

✍ Scribed by M.Z. Liao; Dingguo Dai; K. Balasubramanian

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
481 KB
Volume
239
Category
Article
ISSN
0009-2614

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✦ Synopsis

We computed the optimized geometries and energy separations of several electronic states of GaaAs 2 and Ga2As 3 clusters using the complete active space multiconfiguration self-consistent-field (CASSCF) followed by multireference singles + doubles configuration interaction (MRSDCI) computations which included up to 1.9 million configurations. The properties of the electronic states in distorted and undistorted trigonal bipyramid, and edge-capped tetrahedron structures of Ga3As 2 are computed. Two nearly degenerate structures and several excited states were found for Ga3As 2 while the Ga2As 3 cluster exhibits undistorted trigonal bipyramidal states.

πŸ“œ SIMILAR VOLUMES

The electronic states of Ga3
The electronic states of Ga3
✍ K. Balasubramanian; P.Y. Feng πŸ“‚ Article πŸ“… 1988 πŸ› Elsevier Science 🌐 English βš– 598 KB

Complete active space MC SCF (CAS SW) followed by configuration interaction calculations which employ relativistic effective potentials are carried out on seven low-lying electronic states of Gas and two electronic states of Ga:. The \*A, state is the ground state with a near-equilateral triangular