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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Study on the Dynamics and Kinetics of the Reaction of CH2OH with OH
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Theoretical Study on the Dynamics and Kinetics of the Reaction of CH2OH with OH

机译：CH2OH与OH反应动力学和动力学的理论研究

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The stochastic one-dimensional chemical master equation (CME) simulation method was used to investigate the dynamics of the reaction of CH2OH with OH. A multiwell multichannel potential energy surface (PES) was constructed at the CCSD(T)/Aug-cc-pVTZ//CBS-QB3 and QCISD(T)/Aug-cc-pVTZ//CBS-QB3 levels of theory. The constructed PES consisted of three chemically activated intermediates and two van der Waals complexes. The fractional population analysis unraveled the role of the energized intermediates and van der Waals complexes in the early stages of this complex reaction. The CME calculations provided the phenomenological rate constants through analysis of the eigenvalues and eigenvectors of collision matrices while Leonard-Jones potential was used to model the collisions. The CME results indicated that CH2O and H2O were the major products, in accordance with the literature. Also, the findings declared the temerature and pressure independence of the reaction over a wide range of temperature (250 to 2400 K) and pressure (0.1 to 7 atm) Furthermore, the efficiency of tunneling on the hydrogen transfer isomerization reaction of trans-HCOH to CH2O was confirmed over the temperature range of 250 to 3000 K. The rate constants for different reaction channels are reported.
机译：随机一维化学总体方程（CME）模拟方法用于研究CH 2 OH与OH的反应的动态。在CCSD（T）/ AUG-CC-PVTZ // CBS-QB3和QCISD（T）/ AUG-CC-PVTZ // CBS-QB3的理论上构建了多孔多通道电位能表面（PE）。构造的PE由三种化学活化的中间体和两种范德瓦尔斯复合物组成。分数分析揭开了激励中间体和范德华复合物在这种复杂反应的早期阶段的作用。 CME计算通过分析碰撞矩阵的特征值和特征向量来提供现象率常数，而伦纳德 - 琼斯潜力用于模拟碰撞。 CME结果表明，CH2O和H2O是根据文献的主要产品。此外，该研究结果阐述了宽范围的温度（250至2400 k）和压力（0.1至7atm）上的反应的凝固和压力独立性，隧道转移异构反应对Trans-HCOH的氢转移异构化反应的效率CH2O在250至3000K的温度范围内得到证实。报道了不同反应通道的速率常数。

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