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.
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- 在B3LYP/6 3 11G 水平上計算出了各物種的優(yōu)化構型、振動(dòng)頻率和零點(diǎn)振動(dòng)能 (ZPVE) .；各物種的總能量由CCSD(T) /6 3 11G //B3LYP/6 3 11G 給出；并對總能量進(jìn)行了零點(diǎn)能校正
