Author/Authors :
Sattelmeyer، نويسنده , , Kurt W. and Yamaguchi، نويسنده , , Yukio and Schaefer III، نويسنده , , Henry F.، نويسنده ,
Abstract :
High level ab initio coupled cluster (CC) and equation-of-motion (EOM) CC methods have been used to characterize the lowest doublet state of the ketenyl radical (HCCO) and its four low-lying isomers: the quartet trans- and cis-states of ketenyl, the hydroxyethynyl radical, and the oxiryl radical. These four isomers are found to be minima and to lie between 50 and 70 kcal/mol higher in energy than the ketenyl radical.
