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采用密度泛函方法B3LYP和耦合簇方法CCSD在6-311+G(d,p)条件中,研究BH_2~+与H_2S的气相离子-分子反应的微观反应机理。优化反应势能面上各驻点的几何构型,通过振动分析和IRC计算证实中间体和过渡态的真实性和相互连接关系。采用电子密度拓扑分析反应(1)进程中的若干关键点,讨论反应进程中化学键的断裂、生成和变化规律,找到了该反应的结构过渡区(结构过渡态)和能量过渡态。
The microscopic reaction mechanism of gas phase ion-molecule reaction between BH_2 ~ + and H_2S was studied by density functional theory (B3LYP) and coupled cluster method (CCSD) under 6-311 + G (d, p) conditions. The geometrical configurations of each stationary point on the reaction potential surface are optimized, and the authenticity and interconnection of intermediates and transition states are confirmed by vibration analysis and IRC calculation. The key points in the reaction (1) process are analyzed by using the electron density topology. The breaking, formation and variation of the chemical bonds in the reaction process are discussed. The transition region (transition state) and energy transition state of the reaction are found.