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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Hydrogen atom loss from the benzene cation. why is the kinetic energy release so large?
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Hydrogen atom loss from the benzene cation. why is the kinetic energy release so large?

机译：氢原子从苯阳离子中流失。为什么动能释放这么大？

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摘要

The kinetic energy release distributions (KERDs) associated with the hydrogen loss from the benzene cation and the deuterium loss from the perdeuteriobenzene cation have been remeasured on the metastable time scale and analyzed by the maximum entropy method. The experimental kinetic energy releases are larger than expected statistically, in contradistinction to what has been observed for the C-X fragmentations of the halogenobenzene cations. H(D) loss from C6H6+ (C6D6+) occurs via a conical intersection connecting the (2)A(2) and (2)A(1) electronic states. Two models are proposed to account for the experimental data: (i) a modified orbiting transition state theory (OTST) approach incorporating electronic nonadiabaticity; (ii) an electronically nonadiabatic version of the statistical adiabatic channel model ( SACM) of Quack and Troe. The latter approach is found to be preferable. It leads to the conclusion that the larger the energy stored in the transitional modes, which partly convert to the relative interfragment motion, the shorter the value of the reaction coordinate at which the adiabatic channels cross, and the larger the probability of undergoing the (2)A(2) -> (2)A(1) transition required for hydrogen loss.
机译：在亚稳态时间尺度上重新测量了与苯阳离子的氢损失和全氘苯阳离子的氘损失相关的动能释放分布（KERD），并通过最大熵法进行了分析。与所观察到的卤代苯阳离子的C-X断裂相反，实验动能释放大于统计上的预期。来自C6H6 +（C6D6 +）的H（D）损耗是通过连接（2）A（2）和（2）A（1）电子状态的圆锥形交叉点发生的。提出了两种模型来说明实验数据：（i）结合电子非绝热性的改进的轨道过渡态理论（OTST）方法; （ii）Quack and Troe的统计绝热通道模型（SACM）的电子非绝热版本。发现后一种方法是优选的。得出的结论是，过渡模式中存储的能量越大（部分转换为相对碎片运动），绝热通道交叉的反应坐标值越短，经历（2氢损失所需的）A（2）->（2）A（1）跃迁。

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