【摘要】 用CASSCF以及B3LYP和MP2从头算方法 ,研究了Cl2 CO的基态 ,最低激发单态和三态S0 ,S1,T1的势能剖面 .结果表明 ,Cl2 CO光分解为Cl+Cl+CO ,这一反应是通过协同非同步的机理实现的 .就目前所知 ,本研究关于二氯甲醛光解离反应的研究提供了三体协同非同步解离的第一个理论证据 .更多还原

【Abstract】 The B3LYP, MP2 and CASSCF methods were used to optimize the potential energy surfaces for the Cl₂CO dissociation in the S₀, S₁ and T₁ states. An asynchronously concerted decay was found to be the dominant channel for the Cl₂CO photodissociation at 235 nm. As far as we know, the present calculations provide the first theoretical evidence for the asynchronously concerted three-body decay.更多还原