A local mode picture for H atom reaction with vibrationally excited H(2)O: a full dimensional state-to-state quantum dynamics investigation.
A local mode picture for H atom reaction with vibrationally excited H(2)O: a full dimensional state-to-state quantum dynamics investigation.
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H 原子与振动激发 H2O 反应的局域模式图：全维态到态量子动力学研究
DOI：
10.1039/c5sc03472h
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发表时间：
2016-01-01
期刊：
影响因子：
8.4
通讯作者：
Zhang DH
中科院分区：
文献类型：
--
作者：
Liu S;Zhang DH
在这里，我们报告的第一个全维的状态到状态的研究标题反应与水在地面和第一对称和不对称伸缩激发态。一段时间前，一个本地模式图片被假定来解释从H与D2O反应在基本不对称激发的OD产物激发可忽略不计：D2O不对称拉伸状态最好被认为是本地模式拉伸与H原子优先与激发OD键反应的线性组合，但从未被证实。在这里，我们报告的第一个全维的状态到状态的研究标题反应与水在地面和第一个对称和不对称的伸缩激发态。结果发现，对称和不对称的伸缩激发态，在正常模式图片中以非常不同的方式振动，在反应中的行为基本相同。更重要的是，我们的计算表明，该反应产生了一小部分的OH在v = 1的状态，与人口接近的相对反应性之间的基态和振动激发态，因此，它证实了本地模式图片为H2O在对称或不对称的拉伸状态时，与H原子反应。
Here we report the first full-dimensional state-to-state study for the title reaction with H2O in the ground and the first symmetric and asymmetric stretching excited states.. A local mode picture was postulated some time ago to explain the negligible OD product excitation from H reacting with D2O in fundamental asymmetrical excitation: the D2O asymmetric stretch state is best thought as a linear combination of local mode stretches with the H atom reacting preferentially with the excited OD bond, but has never been verified. Here we report the first full-dimensional state-to-state study for the title reaction with H2O in the ground and the first symmetric and asymmetric stretching excited states. It is found that symmetric and asymmetric stretching excited states, which vibrate in very different ways in the normal mode picture, behave essentially identically in the reaction. More importantly, our calculations revealed that the reaction produces a small fraction of OH in the v = 1 state, with the population close to the relative reactivity between the ground and vibrationally excited states, and therefore it confirms the local mode picture for H2O in symmetric or asymmetric stretch states when reacting with an H atom.
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