Automated Transition State Theory Calculations for High-Throughput Kinetics,The Journal of Physical Chemistry A

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Automated Transition State Theory Calculations for High-Throughput Kinetics
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2017-09-12 00:00:00 , DOI: 10.1021/acs.jpca.7b07361
Pierre L. Bhoorasingh ₁ , Belinda L. Slakman ₁ , Fariba Seyedzadeh Khanshan ₁ , Jason Y. Cain ₁ , Richard H. West ₁

Affiliation

A scarcity of known chemical kinetic parameters leads to the use of many reaction rate estimates, which are not always sufficiently accurate, in the construction of detailed kinetic models. To reduce the reliance on these estimates and improve the accuracy of predictive kinetic models, we have developed a high-throughput, fully automated, reaction rate calculation method, AutoTST. The algorithm integrates automated saddle-point geometry search methods and a canonical transition state theory kinetics calculator. The automatically calculated reaction rates compare favorably to existing estimated rates. Comparison against high level theoretical calculations show the new automated method performs better than rate estimates when the estimate is made by a poor analogy. The method will improve by accounting for internal rotor contributions and by improving methods to determine molecular symmetry.

中文翻译：

高通量动力学的自动过渡态理论计算

缺乏已知的化学动力学参数导致在建立详细的动力学模型时使用许多反应速率估算，但这些估算并不总是足够准确。为了减少对这些估计的依赖并提高预测动力学模型的准确性，我们开发了一种高通量，全自动反应速率计算方法AutoTST。该算法集成了自动鞍点几何搜索方法和规范的过渡态理论动力学计算器。自动计算的反应速率与现有的估计速率相比具有优势。与高级理论计算的比较表明，当自动评估的方法较差时，新方法的自动化程度要比速率评估更好。

更新日期：2017-09-12

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