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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A Theoretical Study of the S + C_2H Reaction: Potential Energy Surfaces and Dynamics
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A Theoretical Study of the S + C_2H Reaction: Potential Energy Surfaces and Dynamics

机译：S + C_2H反应的理论研究：势能面和动力学

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摘要

A theoretical study of the reaction of S with C2H has been carried out. This reaction is a possible step in the generation of sulfur-containing cumulenes in interstellar clouds and circumstellar envelopes. The potential energy surfaces were computed by means of the G2, G2(QCI), and CBS-Q methods in the case of local minima and saddle points. The energy profiles for the interaction of S and C2H in all states associated with the lowest energy electron configurations have received special attention. The MR-AQCC/aug-cc-pVTZ method was used as the basic level of computation; spin-orbit interactions and basis set superposition corrections were also taken into account. We found only two neatly attractive potential energy surfaces, corresponding to the 2113,2 and 2111,2 electronic states. We employed an approximate classical trajectory method to compute the capture rate. According to our computations the reaction is relatively fast, its rate for T = 300 K being not too far from the typical values for ion-molecule reactions. The main product should be SC2(3X)+H(2S). However, we have encountered a slight decrease in the rate coefficient with decreasing temperature.
机译：已经进行了S与C 2 H反应的理论研究。该反应是在星际云和星际包膜中生成含硫枯烯的可能步骤。在局部极小值和鞍点的情况下，通过G2，G2（QCI）和CBS-Q方法计算势能面。在与最低能级电子构型相关的所有状态下，S和C2H相互作用的能级曲线受到了特别的关注。 MR-AQCC / aug-cc-pVTZ方法用作基本计算级别;自旋轨道相互作用和基集叠加校正也被考虑在内。我们只发现了两个整洁诱人的势能面，分别对应2113,2和2111,2电子态。我们采用了近似经典轨迹法来计算捕获率。根据我们的计算，该反应相对较快，其T = 300 K的速率与离子分子反应的典型值相差不大。主要产品应为SC2（3X）+ H（2S）。但是，随着温度的降低，速率系数略有下降。

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