Global diabatic potential energy surfaces and quantum dynamical studies for the Li(2p)?+?H2(X1Σ+g)?→?LiH(X1Σ+)?+?H reaction

Di He; Jiuchuang Yuan; Huixing Li; Maodu Chen

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Global diabatic potential energy surfaces and quantum dynamical studies for the Li(2p)?+?H2(X1Σ+g)?→?LiH(X1Σ+)?+?H reaction

机译：Li（2p）？+？H2（X1Σ+ g）？→？LiH（X1Σ+）？+？H反应的整体绝热势能面和量子动力学研究

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The global diabatic potential energy surfaces which are correlated with the ground state 1A' and the excited state 2A' of the Li(2p)?+?H2 reaction are presented in this study. The multi-reference configuration interaction method and large basis sets (aug-cc-pVQZ for H atom and cc-pwCVQZ for Li atom) were employed in the ab initio single-point energy calculations. The diabatic potential energies were generated by the diabatization scheme based on transition dipole moment operators. The neural network method was utilized to fit the matrix elements of the diabatic energy surfaces, and the root mean square errors were extremely small (3.69?meV for , 5.34?meV for and 5.06?meV for ). The topographical features of the diabatic potential energy surfaces were characterized and the surfaces were found to be sufficiently smooth for the dynamical calculation. The crossing seam of the conical intersections between the and surfaces were pinpointed. Based on this new analytical diabatic potential energy surfaces, time-dependent wave packet calculation were conducted to investigate the mechanism of the title reaction. At low collision energies, the product LiH molecule tends to forward scattering, while at high collision energies, the forward and backward scatterings exist simultaneously.

机译：本研究提出了与Li（2p）γ+ΔH2反应的基态1A′和激发态2A′相关的整体绝热势能面。从头算单点能量计算中采用了多参考构型相互作用方法和较大的基集（H原子为aug-cc-pVQZ，Li原子为cc-pwCVQZ）。通过基于过渡偶极矩算子的绝热方案产生了绝热势能。利用神经网络方法拟合了非绝热能表面的矩阵元素，并且均方根误差非常小（3.69？meV（对于），5.34？meV（对于）和5.06？meV（对于））。表征了非绝热势能表面的形貌特征，发现该表面对于动力学计算而言足够光滑。精确确定了和曲面之间的圆锥形交叉点的交叉接缝。基于这种新的解析绝热势能面，进行了时变波包计算，以研究标题反应的机理。在低碰撞能量下，产物LiH分子倾向于向前散射，而在高碰撞能量下，向前和向后散射同时存在。

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《Scientific reports.》 |2016年第1期|共页
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Di He; Jiuchuang Yuan; Huixing Li; Maodu Chen;
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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

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5. Dynamics Calculations of Several Atmospheric Reactions on Global Potential Energy Surfaces [D] . Chen, Chao 2010

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6. Global diabatic potential energy surfaces and quantum dynamical studies for the Li(2p) + H2(X1Σ+g) → LiH(X1Σ+) + H reaction [O] . Di He, Jiuchuang Yuan, Huixing Li, -1

机译：Li（2p）+ H2（X1Σ+ g）→LiH（X1Σ+）+ H反应的整体绝热势能面和量子动力学研究
7. Correction: Global diabatic potential energy surfaces for the BeH2+ system and dynamics studies on the Be+(2P) + H2(X1Σg+) → BeH+(X1Σ+) + H(2S) reaction [O] . Zijiang Yang, Jiuchuang Yuan, Shufen Wang, 2018

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8. Computational Studies of SiH2+SiH2 Recombination Reaction Dynamics on a Global Potential Surface Fitted to Ab Initio and Experimental Data [R] . Agrawal, P. M., Thompson, D. L., Raff, L. M. 1988

机译：全球潜在表面siH2 + siH2重组反应动力学的计算研究及实验数据

Global diabatic potential energy surfaces and quantum dynamical studies for the Li(2p)?+?H2(X1Σ+g)?→?LiH(X1Σ+)?+?H reaction

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