A theoretical study of the electron affinity of methylene

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Abstract
Ab initio multireference configuration interaction calculations yield an electron affinity of 0.604±0.03 eV for methylene (3B1), in excellent agreement with the best observed value of 0.628±0.031 eV. The estimated theoretical error limit of 0.03 eV is based on energy convergence with respect to systematic expansion of both reference configuration space and one‐particle basis set. Convergence to the full CI electron affinity is rapid, and significantly accelerated when corrections for quadruple electron excitations are included.