Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the XYG3 type of doubly hybrid functionals,Journal of Computational Chemistry

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Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the XYG3 type of doubly hybrid functionals
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2018-10-31 , DOI: 10.1002/jcc.25726
Igor Ying Zhang ₁ , Jianming Wu ₁ , Xin Xu ₁

Affiliation

Polycyclic saturated hydrocarbons (PSHs) are attractive candidates as hydrocarbon propellants. To assess their potential values, one of the key factors is to determine their energy contents, such as to calculate their heats of formation (HOF). In this work, we have calculated HOFs for a set of 36 PSHs including exo‐Tricyclo[5.2.1.0(2,6)] decane, the principal component of the high‐energy density hydrocarbon fuel commonly identified as JP‐10. The results from B3LYP, B3LYP‐D3BJ, M06‐2X, B2PLYP, B2PLYP‐D3BJ, and the XYG3 type of doubly hybrid (xDH) functionals are presented. It is demonstrated here that the xDH functionals yield accurate HOFs in good agreement with those from experiments or the G4 theory. In particular, XYGJ‐OS, a low scaling xDH functional, is shown to hold the promise for accurate prediction of HOFs for PSHs of larger sizes. © 2018 Wiley Periodicals, Inc.

中文翻译：

利用XYG3型双杂化泛函预测多环饱和烃的准确生成热

多环饱和烃 (PSH) 是有吸引力的候选烃推进剂。要评估它们的潜在价值，关键因素之一是确定它们的能量含量，例如计算它们的形成热 (HOF)。在这项工作中，我们计算了一组 36 种 PSH 的 HOF，包括外三环 [5.2.1.0(2,6)] 癸烷，高能量密度碳氢燃料的主要成分通常被确定为 JP-10。呈现了 B3LYP、B3LYP-D3BJ、M06-2X、B2PLYP、B2PLYP-D3BJ 和 XYG3 型双杂化 (xDH) 泛函的结果。这里证明了 xDH 泛函产生的准确 HOF 与实验或 G4 理论的结果非常一致。特别是，XYGJ-OS 是一种低尺度 xDH 函数，它有望准确预测更大尺寸的 PSH 的 HOF。

更新日期：2018-10-31

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