二氟化二硫异构化的量子化学研究

Study on Quantum Chemistry of Isomerism of Disulfur Difluoride

用PM3法对S2F2异构化进行了研究，得到了互变异构反应过渡态的几何构型。从理论上论证了这一异构化的机理。

For isomerism of disulfur difluoride, the structure of transiton state have been optimiud, and the reaction pathway have been investigated by pm3 method in MOPAC6.00 code. Their reaction mechanism have been shown by PM3 calculation.