Barriometry - an enhanced database of accurate barrier heights for gas-phase reactions.
Barriometry - an enhanced database of accurate barrier heights for gas-phase reactions.
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Barriometry - 气相反应精确势垒高度的增强数据库。
DOI：
10.1039/c7cp08045j
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发表时间：
2018
期刊：
影响因子：
--
通讯作者：
J. Simmie
中科院分区：
文献类型：
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作者：
B. Chan;J. Simmie
许多反应的动力学关键取决于势垒高度，而势垒高度的准确测定可能是困难的。从使用计算量子化学获得这些量的角度来看，适当验证常规和有效的方法（如密度泛函理论（DFT）程序）非常重要。在本研究中，我们开始使用一致的高层次量子化学程序建立不同数据库的旅程，可以评估新的和现有的方法。因此，我们使用复合协议W3 X-L为现有数据库提供了100多个精确的参考值[例如，Y. Zhao和D. G. Truhlar，J.Phys.Chem.A，2005，109，5656]，并且另外建立大气和燃烧化学家感兴趣的基准数据。虽然我们的奋进才刚刚开始，各种DFT方法与我们现有的结果评估借给支持使用MN 15作为一个适当的方法，一般动力学应用。我们还建议使用成本较低的W2 X和WG复合协议获得足够准确的参考热化学值较大的分子系统。
The kinetics of many reactions are critically dependent upon the barrier heights for which accurate determination can be difficult. From the perspective of attaining such quantities using computational quantum chemistry, it is important to appropriately validate routine and efficient methodologies such as density functional theory (DFT) procedures. In the present study, we embark on the journey of establishing diverse databases using a consistent high-level quantum chemistry procedure, against which new and existing methodologies can be assessed. Thus, we have used the composite protocol W3X-L to provide more than 100 refined reference values for existing databases [e.g., Y. Zhao and D. G. Truhlar, J. Phys. Chem. A, 2005, 109, 5656] and additionally establish benchmark data that are of interest to atmospheric and combustion chemists. While our endeavor has just begun, assessment of various DFT methods with our existing results lends support to the use of MN15 as an adequate method for general kinetics applications. We also recommend the use of less-costly W2X and WG composite protocols for obtaining adequately accurate reference thermochemical values for larger molecular systems.
DOI：
10.1021/acs.jpclett.7b01905
发表时间：
2017-09-07
期刊：
The journal of physical chemistry letters
影响因子：
--
作者：
Migliorini D;Chadwick H;Nattino F;Gutiérrez-González A;Dombrowski E;High EA;Guo H;Utz AL;Jackson B;Beck RD;Kroes GJ
通讯作者：
Kroes GJ