High level ab initio and hybrid density functional theory method study of a molecular association between the hydrogen radical and carbon monoxide

Abstract

The hydrogen radical association reaction with carbon monoxide was studied with the G1, G2, G2MP, and CBS-Q ab initio computational approaches and with three hybrid density functional theory (DFT) methods (B3LYP, B3P86, B3PW91). The computed geometries, harmonic frequencies, and energies were compared to experimental and multi-reference ab initio data. Suitable computational approaches for the study of this and related radical reactions was suggested.