Abstract
Nearly-degenerate 2A 1 and 2B 1(C 2y) electronic states are found with distorted trigonal bipyramid and edge-capped tetrahedral geometries together with a E′(D 3h) state for Ga 3P 2, while a distorted structure with 2B 1 symmetry and a 2A″ 2 undistorted D 3h structure are found to be nearly-degenerate for Ga 2P 3. We employ the complete active space multi-configuration self-consistent field followed by multi-reference singles + doubles configuration interaction (MRSDCI) computations that included up to 2.5 million configurations.
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