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首页> 外文期刊>The Journal of Chemical Physics >TUNNELING IN THE H2S+O(P-3)-]HS+OH REACTION - A THEORETICAL STUDY
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TUNNELING IN THE H2S+O(P-3)-]HS+OH REACTION - A THEORETICAL STUDY

机译：H2S + O（P-3）-] HS + OH反应中的隧穿-理论研究

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Title reaction has been investigated by a quantum mechanical reactive scattering method. A potential energy surface has been constructed on the basis of ab initio calculations at the MP2(fc)/6-311G(3 df,3pd) level of theory. The reaction probabilities have been calculated under an assumption of a collinear atom-diatom collision. It has been found that OH(upsilon=1) is mainly produced in the reaction at room temperature. The rate constants evaluated from the reaction probabilities were 2 orders of magnitude higher than those calculated by the transition-state theory, implying that quantum mechanical tunneling plays an important role in this reaction even at room temperature. (C) 1996 American Institute of Physics. [References: 34]
机译：已经通过量子机械反应散射方法研究了标题反应。在理论上以MP2（fc）/ 6-311G（3 df，3pd）的从头算的基础上构造了势能面。已经在共线原子-硅藻原子碰撞的假设下计算了反应概率。已经发现，OH（upsilon ＝ 1）主要在室温下的反应中产生。从反应概率评估的速率常数比过渡态理论计算的速率常数高2个数量级，这意味着即使在室温下，量子力学隧穿在该反应中也起着重要作用。 （C）1996年美国物理研究所。 [参考：34]

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