화학공학소재연구정보센터
Journal of Chemical Physics, Vol.113, No.18, 7963-7970, 2000
High level ab initio studies on the excited states of HOCO radical
The HOCO radical has a ground (X (2)A') and two lowest (2)A " excited states that are located using the CCSD(T) level of theory with the cc-pVDZ and cc-pVTZ basis sets. The harmonic frequencies are calculated at the CCSD(T) level of theory with the cc-pVDZ basis set. The vertical excitation energies for the 2 (2)A', 3 (2)A', 1 (2)A ", and 2 (2)A " states of HOCO are obtained at the MRCI level of theory with the cc-pVTZ and aug-cc-pVTZ basis sets. The first excited state (1 (2)A ") is calculated to be 70.7 kcal mol(-1) above the ground state for trans-HOCO. Comparisons are made between the excited states of HOCO and HCO. It is demonstrated that the HOCO states are not similar to those of HCO.