Abstract
The reaction pathway and energies for the gas-phase CO 2–CO conversion by W + are discussed from density functional theory (DFT) UB3LYP calculation at the relativistic effective core potential (ECP) of Stuttgart basis sets with W + and 6-311+G(2d) with CO 2. The reaction mechanism between W + and CO 2 is an insertion–elimination mechanism. The W + inserts with no energy barrier into a CO bond resulting in an OWCO + insertion product. The intrinsic reaction coordinate for the insertion process has been defined and the reaction mechanism has been investigated by analyzing various structures along this path. Crossing points (CPs) are localized, and possible spin inversion processes are discussed by means of the intrinsic reaction coordinate (IRC) approach.
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