Adsorption of molecular hydrogen on coronene with a new potential energy surface,Physical Chemistry Chemical Physics

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Adsorption of molecular hydrogen on coronene with a new potential energy surface
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2017-09-05 00:00:00 , DOI: 10.1039/c7cp03819d
Massimiliano Bartolomei _{1,

2,

3,

4} , Ricardo Pérez de Tudela _{5,

6,

7,

8} , Kilian Arteaga _{1,

2,

3,

4} , Tomás González-Lezana _{1,

2,

3,

4} , Marta I. Hernández _{1,

2,

3,

4} , José Campos-Martínez _{1,

2,

3,

4} , Pablo Villarreal _{1,

2,

3,

4} , Javier Hernández-Rojas _{4,

9,

10,

11} , José Bretón _{4,

9,

10,

11} , Fernando Pirani _{12,

13,

14,

15,

16}

Affiliation

Benchmark interaction energies between coronene, C₂₄H₁₂, and molecular hydrogen, H₂, have been computed by means of high level electronic structure calculations. Binding energies, equilibrium distances and strengths of the long range attraction, evaluated for the basic configurations of the H₂–C₂₄H₁₂ complex, indicate that the system is not too affected by the relative orientations of the diatom, suggesting that its behavior can be approximated to that of a pseudoatom. The obtained energy profiles have confirmed the noncovalent nature of the bonding and serve to tune-up the parameters of a new force field based on the atom-bond approach which correctly describes the main features of the H₂–coronene interaction. The structure and binding energies of (para-H₂)_N–coronene clusters have been investigated with an additive model for the above mentioned interactions and exploiting basin-hopping and path integral Monte Carlo calculations for N = 1–16 at T = 2 K. Differences with respect to the prototypical (rare gas)_N–coronene aggregates have been discussed.

中文翻译：

分子氢在具有新的势能面的co烯上的吸附

已通过高级电子结构计算来计算出co烯C ₂₄ H ₁₂和分子氢H ₂之间的基准相互作用能。结合能，平衡距离和远距离引力的强度，针对H ₂ –C ₂₄ H ₁₂的基本构型进行了评估复杂，表明该系统不受硅藻相对取向的影响太大，这表明它的行为可以近似于假原子的行为。所获得的能量分布图已证实了键的非共价性质，并用于基于原子键方法调整新力场的参数，该方法正确地描述了H _2-环氧乙烷相互作用的主要特征。对于上述相互作用，使用加性模型研究了（对-H ₂）_N-异戊二烯簇的结构和结合能，并利用了T = N- 16时的盆地跳跃和路径积分蒙特卡罗计算= 2K。已经讨论了关于原型（稀有气体）_N-异戊二烯聚集体的差异。

更新日期：2017-09-22

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