The singlet potential energy surface for the CSO 2 system was investigated at the hybrid density functional B3LYP and CCSD(T) (single point) levels with 6 311G ** basis set in order to clarify the reaction mechanism of the radical CS with oxygen.

• 在B3LYP/6 3 11G 水平上计算出了各物种的优化构型、振动频率和零点振动能 (ZPVE) .；各物种的总能量由CCSD(T) /6 3 11G //B3LYP/6 3 11G 给出；并对总能量进行了零点能校正