氟利昂C_2Cl_2F_4分子的光谱及解离动力学研究

Spectra and photodissociation dynamics of Freon C_2Cl_2F_4

采用密度泛函B3LYP理论对氟利昂C_2Cl_2F_4(F-114)在6-31G++(d,p)基组水平上进行分子结构优化、红外光谱计算,理论计算所得结果与实验结果基本吻合.此外又通过从头算CIS方法计算了C_2Cl_2F_4及其离子的低激发态,将所得分子低激发态的键长、键角及二面角等参数进行了对比分析,并得到了C_2Cl_2F_4分子的UV-Vis光谱和分子前线轨道,最后对C_2Cl_2F_4^+离子的低激发态光解离动力学进行了分析.

The molecular structure optimization of Freon C2 Cl2 F4（ F？114） and infrared （ IR） spectra were obtained by density functional theory （ B3LYP/6？31G＋＋（ d,p） ） calculations,and the calculated IR spectra are in good a？greement with experimental results.Additionally,the excited state and low ionic excited states of Freon C2Cl2F4 were calculated by performing ab initio calculations with CIS method.The obtained bond length,bond angle and dihedral angle for the low molecular excited states are compared and analyzed. Meanwhile, UV？Vis spectra and molecular frontier orbits for the C2Cl2F4 are obtained.Finally,the photodissociation dynamics of the low ionic excited states of the ionic cation C2 Cl2 F＋4 are discussed.