Ab Initio Investigation of O-H Dissociation from the Al-OH2 Complex Using Molecular Dynamics and Neural Network Fitting

Ho Thi H.; Nguyen-Nguyen Pham-Tran; Kawazoe Yoshiyuki; Le Hung M.

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Ab Initio Investigation of O-H Dissociation from the Al-OH2 Complex Using Molecular Dynamics and Neural Network Fitting

机译：使用分子动力学和神经网络拟合从头开始研究O-H从Al-OH2络合物中解离

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The dissociation dynamics of the O-H bond in Al-OH2 is investigated on an approximated ab initio potential energy surface (PES). By adopting a dynamic sampling method, we obtain a database of 92 834 configurations. The potential energy for each point is calculated using MP2/6-311G (3df, 2p) calculations; then, a 60-neuron feed-forward neural network is utilized to fit the data to construct an analytic PES. The root-mean-square error (rmse) for the training set is reported as 0.0036 eV, while the rmse for the independent testing set is 0.0034 eV. Such excellent fitting accuracy indeed confirms the reliability of the constructed PES. Subsequently,. quasi-classical molecular dynamics (MD) trajectories are performed on the constructed PES at various levels of-vibrational excitation in the range of 1.03 to 2.23 eV to investigate the probability of O-H bond dissociation. The results indicate a linear relationship between reaction probability and internal energy, from which we can determine the minimum activation internal energy required for the dissociation as 0.62 eV. Moreover, the O-H bond rupture is shown to be highly correlated with the formation of Al-O bond.

机译：在近似的从头算势能面（PES）上研究了Al-OH2中O-H键的解离动力学。通过采用动态采样方法，我们获得了92 834个配置的数据库。使用MP2 / 6-311G（3df，2p）计算得出每个点的势能;然后，利用60神经元前馈神经网络拟合数据以构建解析PES。训练集的均方根误差（rmse）报告为0.0036 eV，而独立测试集的均方根误差为0.0034 eV。如此出色的装配精度确实证实了所构造的PES的可靠性。后来，。在1.03至2.23 eV范围内的各种振动激发水平下，对所构建的PES进行准经典分子动力学（MD）轨迹研究，以研究O-H键解离的可能性。结果表明反应概率与内部能量之间存在线性关系，从中我们可以确定解离所需的最小活化内部能量为0.62 eV。而且，显示出O-H键断裂与Al-O键的形成高度相关。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2016年第3期|共10页
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Ho Thi H.; Nguyen-Nguyen Pham-Tran; Kawazoe Yoshiyuki; Le Hung M.;
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1. Ab Initio Investigation of O-H Dissociation from the Al-OH2 Complex Using Molecular Dynamics and Neural Network Fitting [J] . Ho Thi H., Nguyen-Nguyen Pham-Tran, Kawazoe Yoshiyuki, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2016,第3期

机译：使用分子动力学和神经网络拟合从头开始研究O-H从Al-OH2络合物中解离
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Ab Initio Investigation of O-H Dissociation from the Al-OH2 Complex Using Molecular Dynamics and Neural Network Fitting

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