Theoretical studies on the ground state and low-lying doublet excited states of the propargyl radical

The molecular geometries and electronic structures for the ground state and the two lowest-lying doublet excited states of the propargyl radical, CH2CCH, have been calculated by an ab-initio multiconfiguration self-consistent field (MCSCF) method. The vibrational frequencies were also calculated for the ground state by using a single configuration SCF method with a 4-31G basis set. © 1987 American Chemical Society.