已有实验得到了氟利昂F-113(C2F3Cl3)在800 nm飞秒激光脉冲作用下的飞行时间质谱图。计算了质谱图中各峰所占比例，分析了检测到的离子碎片，发现了C2F3Cl+3解离的三个主要通道。计算了各通道发生解离的能量差值和质谱图中主要离子中氯同位素的丰度比，所测丰度比接近大自然中氯同位素的丰度比3.13。利用程序 Gaussian 09在B3LYP/6-311G++(d,p)基组水平上优化得到了C2F3Cl3光解离过程中主要离子的稳定构型，计算其频率及能量，获得了红外光谱和各构型的单点能。对B3LYP/6-31G++(d,p)基组水平上得到的C2F3Cl3和C2F3Cl+3稳定构型进行势能面扫描，发现C2F3Cl+3中的C—C(1-2)、C—Cl(2-3)键活性强于C—Cl(1-5)和C—F(1-7，1-8，2-6)键，易断键解离，在质谱图中形成最强或较强的峰，该结果与实验得到的飞行时间质谱图相吻合。

The time-of-flight mass spectrum of freon F-113 (C2F3Cl3) has been obtained by other researchers′ experiment under action of a 800 nm sapphire femtosecond laser, and three major dissociation channels of C2F3Cl+3 are discovered by calculating the proportion of each peak in the mass spectrum and analyzing the detected fragment ions. The energy difference of each dissociation channel is calculated and the chlorine isotope abundance ratio of major ions in the mass spectrum approaches the natural abundance ratio of 3.13. Stable configurations of major ions in the C2F3Cl3 light dissociation process are obtained by the optimization at B3LYP/6-311G++(d,p) basis set level of Gaussian 09. The infrared spectrum and single point energy of each configuration are obtained through calculation of frequency and energy. The potential energy surface scan on stable configurations of C2F3Cl3 and C2F3Cl+3 obtained by the optimization at B3LYP/6-31G++(d,p) basis set level of Gaussian 09 shows that the activity of C—C (1-2) and C—Cl (2-3) bonds is stronger than that of C—Cl (1-5) and C—F (1-7,1-8,2-6) bonds in C2F3Cl+3. C—C (1-2) and C—Cl (2-3) bonds are easy to break and dissociate, which is in coincidence with the strongest or stronger peaks in the mass spectrum obtained by the experiment.