화학공학소재연구정보센터
Journal of Chemical Physics, Vol.110, No.16, 7802-7810, 1999
Ab initio investigation of the vibronic spectrum involving the two lowest-lying electronic states of HCCO
The results of ab initio calculations of the vibronic spectra involving both lowest-lying states X (2)A " and A (2)A' of the ketenyl radical HCCO are presented. Potential energy surfaces are computed by means of the coupled cluster method with perturbative triple corrections [CCSD(T)]. A recently developed ab initio approach for the treatment of the Renner-Teller effect in tetra-atomic asymmetric molecules is applied to calculate the vibronic energy levels.