The He +H_2~+ reaction:a dynamical test on potential energy surfaces for a system exhibiting a pronounced resonance pattern

Aquilanti V.

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The He +H_2~+ reaction:a dynamical test on potential energy surfaces for a system exhibiting a pronounced resonance pattern

机译：He + H_2〜+反应：在系统中表现出明显共振模式的势能表面动力学测试

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Quantum mechnaical calculations on three potential energy surfaces for the prototype ion-molecule reaction He+H_2~+->HeH~++H have been performed in order to test the influence of their accuracties on reaction probabilities and cross sections. The ab initio points of McLaughlin and Thompson (1979) fitted by two different functional forms, and a fit of a new set of ab initio points have been used. Dynamical results, in particular the rich resonance pattern, illustrate the dependence both on the nature of the potential energy surface, and on the type of functional form used to fit the same ab initio data.

机译：为了测试离子-分子反应原型He + H_2〜+-> HeH〜++ H的三个势能面的量子力学计算，以测试其精确度对反应概率和截面的影响。 McLaughlin和Thompson（1979）的从头算点由两种不同的函数形式拟合，并且使用了一组新的从头算点。动力学结果，特别是丰富的共振模式，说明了对势能表面性质以及用于拟合相同的从头数据的功能形式类型的依赖性。

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《Chemical Physics Letters》 |2000年第6期|共10页
作者
Aquilanti V.;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. The He +H_2~+ reaction:a dynamical test on potential energy surfaces for a system exhibiting a pronounced resonance pattern [J] . Aquilanti V. Chemical Physics Letters . 2000,第6期

机译：He + H_2〜+反应：在系统中表现出明显共振模式的势能表面动力学测试
2. Molecular Dynamics Investigation of the Bimolecular Reaction BeH + H_2 f BeH_2 + H on an ab Initio Potential-Energy Surface Obtained Using Neural Network Methods with Both Potential and Gradient Accuracy Determination [J] . Hung M. Le, Lionel M. Raff The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2010,第1期

机译：神经网络方法获得的从头计算势能和梯度精度的双分子反应BeH + H_2 f BeH_2 + H的分子动力学研究
3. The He H_2 ~+ → HeH~+ H reaction: Ab initio studies of the potential energy surface, benchmark time-independent quantum dynamics in an extended energy range and comparison with experiments [J] . De Fazio D., De Castro-Vitores M., Aguado A., The Journal of Chemical Physics . 2012,第24期

机译：He H_2〜+→HeH〜+ H反应：势能面的从头算研究，扩展能量范围内基准时间无关的量子动力学以及与实验的比较
4. Theories for Predicting Reversible Potentials of Reactions on Electrode Surfaces from Internal and Gibbs Energies: Applications to ORR [C] . Alfred B. Anderson Progress in spectro-electrochemistry and surface science of electrocatalytical interfaces (In memory of E.B. Yeager) . 2010

机译：从内部和吉布斯能预测电极表面反应可逆势的理论：在ORR中的应用
5. Chemical reaction dynamics and potential energy surfaces for hydrogen transfer reactions and large systems. [D] . Pu, Jingzhi. 2004

机译：用于氢转移反应和大型系统的化学反应动力学和势能表面。
6. New diabatic potential energy surfaces of the NaH2 system and dynamics studies for the Na(3p) + H2 → NaH + H reaction [O] . Shufen Wang, Zijiang Yang, Jiuchuang Yuan, -1

机译：NaH2系统的新绝热势能面和Na（3p）+ H2→NaH + H反应的动力学研究
7. Is there a barrier for the C2v insertion reaction in O(1D)+H2? A test dynamics study based on two-valued energy-switching potential energy surfaces [O] . Varandas A. J. C., Voronin A. I., Caridade P. J. S. B., 2000

机译：O（1D）+ H2中的C2v插入反应是否存在障碍？基于二值能量转换势能面的测试动力学研究
8. Femtosecond Real-Time Dynamics of Photofragment-Trapping Resonances on Dissociative Potential Energy Surfaces [R] . Rosker, M. J., Rose, T. S., Zewail, A. H. 1988

机译：离散势能面上光幻觉捕获共振的飞秒实时动力学

The He +H_2~+ reaction:a dynamical test on potential energy surfaces for a system exhibiting a pronounced resonance pattern

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