Abstract
The equilibrium geometries and bending potential energy surfaces of twelve electronic states of the tungsten trimer (W 3) are obtained by the complete active space multi-configuration self-consistent field (CAS-MCSCF) followed by multi-reference configuration interaction computations (MRSDCI) that included up to 1.8 million configurations. The spin-orbit effects were also incorporated using the relativistic CI (RCI) technique. Both electron correlation and spin-orbit effects were found to be significant for W 3. The electronic states of W 3 exhibit very short W-W bonds with dπ-dπ and pπ-pπ bonding.
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