OH分子的高精度从头算与耦合光解离过程

High Precision Ab-initio Calculation andCoupled Photodissociation Dynamics of OH

  • 摘要: 羟基自由基(OH)作为地球大气和星际介质中的关键活性组分。本文采用高精度的多参考组态相互作用方法,系统计算了OH分子二重电子态的势能曲线与跃迁偶极矩,在计算精度与涵盖的电子态数量方面均较以往研究显著提升,所得数据与已有实验结果吻合良好。进一步,研究重点分析了2Π电子态之间的非绝热耦合光解离过程,并得到了避免交叉区域附近的一系列由Feshbach共振引起的共振峰。本研究提供的高精度电子结构数据及相关光解离动力学机制,对深入理解大气物质转化过程与星际化学反应具有重要价值。

     

    Abstract: The hydroxyl radical (OH) is a key reactive species in Earth's atmosphere and the interstellar medium. This study employs high-precision multi-reference configuration interaction calculations to calculate the potential energy curves and transition dipole moments for 16 doublet electronic states of OH, significantly improving upon earlier work in both accuracy and scope of excited states. A focus is placed on the diabatic coupled photodissociation of the 2Π states. This work provides high-precision data critical for understanding atmospheric chemistry and interstellar reaction processes.

     

/

返回文章
返回