Abstract
Complete space self-consistent field (CASSCF) followed by multireference singles+doubles CI (MRSDCI) calculations are carried out on (GaAs) 2. Several isomers (rhombus, linear, trapezium) are considered as probable structures. The ground state of (GaAs) 2 is found to be of 1A g symmetry with an equilibrium structure of a rhombus ( r e(GaAs) = 2.68 Å, r e(AsAs) = 2.3 Å. Analysis of the bonding orbitals reveals multiple bonding between the As atoms in the rhombus structure.
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