When classical trajectories get to quantum accuracy: II. The scattering of rotationally excited H2 on Pd(111),Physical Chemistry Chemical Physics

当前位置： X-MOL 学术 › Phys. Chem. Chem. Phys. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

When classical trajectories get to quantum accuracy: II. The scattering of rotationally excited H2 on Pd(111)
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020-10-06 , DOI: 10.1039/d0cp02655g
Alberto Rodríguez-Fernández _{1,

2,

3,

4,

5} , Laurent Bonnet _{1,

2,

3,

4,

5} , Cedric Crespos _{1,

2,

3,

4,

5} , Pascal Larrégaray _{1,

2,

3,

4,

5} , Ricardo Díez Muiño _{6,

7,

7,

8,

9}

Affiliation

The classical trajectory method in a quantum spirit assigns statistical weights to classical paths on the basis of two semiclassical corrections: Gaussian binning and the adiabaticity correction. This approach was recently applied to the heterogeneous gas–surface reaction between H₂ in its internal ground state and Pd(111) surface e.g. [A. Rodríguez-Fernández et al., J. Phys. Chem. Lett., 2019, 10, 7629]. Its predictions of the sticking and state-resolved reflection probabilities were found to be in surprisingly good agreement with those of exact quantum time-dependent calculations where standard quasi-classical trajectory calculations failed. We show in this work that the quality of the previous calculations is maintained or even improved when H₂ is rotationally excited.

中文翻译：

当经典轨迹达到量子精度时：II。旋转激发的H2在Pd（111）上的散射

量子精神中的经典轨迹方法基于两个半经典校正：高斯分箱和绝热校正，将统计权重分配给经典路径。该方法最近应用于内部基态H ₂与Pd（111）表面之间的非均质气-面反应，例如[A. Rodríguez-Fernández等。，J。Phys。化学来吧 ，2019，10，7629]。发现其对粘滞和状态分辨反射概率的预测与标准准经典轨迹计算失败的精确量子时间相关计算的预测出乎意料的良好一致性。我们在这项工作中表明，当H ₂被旋转激发时，先前计算的质量得以保持或什至得到改善。

更新日期：2020-10-16

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11