氨分子紫外光解离产物NH_2内能分布的相空间理论计算

Calculation of the Internal Energy Distribution of Product NH_2 from Ammonia Photodissociation Using Phase Space Theory

应用统计相空间理论计算了193nm紫外激光光解NH_3分子产生的NH_2基团的内能分布。计算中着重考虑了NH_2的K-型转动激发和电子-转振能级的Renner-Teller耦合效应。计算表明193nm激光光解产生的NH_2内自由度是高度激发的.计算值比Prior理论计算和经典轨迹方法更接近实验结果.表明在结合考虑了解离动力学效应后,统计理论仍能很好地描述这一光解离过程.

The internal energy distribution of product NH_2, which came from the 193nm ultraviolet photodissociation of Ammonia, was calculated using statistical phase space theory. The K-type rotational excitation of product NH_2 was specially emphasized, as well as the Renner-Teller electronic-rovibrational coupling effect. The calculation shown better agreements with the experimental results than other theoretical calculations such as prior theory and classical trajectory calculation. The results indicated that the NH_2 was internal highly excited and the photodissociation process was basically statistical though the dynamics bias should be considered.