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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Dissociation dynamics of isotopologs of CH_5 studied by charge exchange of CH_5~+ with Cs and quasiclassical trajectory calculations
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Dissociation dynamics of isotopologs of CH_5 studied by charge exchange of CH_5~+ with Cs and quasiclassical trajectory calculations

机译：通过CH_5〜+与Cs的电荷交换和准经典轨迹计算研究CH_5同位素的离解动力学

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摘要

The product branching fractions and dissociation dynamics for the dissociation of CH_5, CH_2D_3, CHD_4, and CD_5 have been experimentally measured following charge exchange of the parent cations with Cs. These results are compared with quasiclassical trajectory calculations run on an ab initio potential energy surface for CH _5. In all cases it is found that dissociation channels involving the ejection of a single atom (H or D) are dominant. The statistically weighted branching fractions show that in the mixed isotopologs, ejection of a hydrogen atom is favored over a deuterium atom. The results are consistent with the fluxional nature of CH_5~+ isotopologs-no evidence was found for quantum localization upon deuteration in the comparison of the experimental and theoretical branching fractions, possibly as a result of the vibrational temperature of the cations (estimated to be as high as 1660 K for high frequency modes). This comparison of experiment and theory provides a test of the CH _5 potential energy surface at high levels of excitation.
机译：CH_5，CH_2D_3，CHD_4和CD_5解离后的产物支化分数和解离动力学已通过亲子阳离子与Cs进行电荷交换后进行了实验测量。将这些结果与在CH _5的从头算势能面上进行的准经典轨迹计算进行了比较。在所有情况下，都发现涉及单个原子（H或D）喷射的解离通道是主要的。统计上加权的分支分数表明，在混合同位素物中，氢原子的喷射比氘原子更有利。结果与CH_5〜+同位素的通量性质相符-在实验和理论分支分数的比较中，没有发现氘化时量子定位的证据，可能是由于阳离子的振动温度所致（估计为在高频模式下最高为1660 K）。实验和理论的这种比较提供了在高激发水平下对CH _5势能面的测试。

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