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国家自然科学基金(91221301)

作品数:5 被引量:5H指数:2
相关作者:陈俊张东辉徐昕更多>>
相关机构:中国科学院复旦大学更多>>
发文基金:国家自然科学基金国家重点基础研究发展计划更多>>
相关领域:理学机械工程更多>>

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Accurate calculation of the potential energy curve and spectroscopic parameters of X^2Σ^+ state of ^(12)Mg^1H
2015年
High level calculations on the ground state of 12Mg1H molecule have been performed using multi-reference configuration interaction (MRCI) method with the Davidson modification. The core-valence correlation and scalar relativistic corrections are included into the present calculations at the same time. The potential energy curve (PEC) of the ground state, all of the vibrational levels and spectroscopic parameters are fitted. The results show that the levels and spectroscopic parameters are in good agreement with the available experimental data. The analytical potential energy function (APEF) is also deduced from the calculated PEC using the Murrell-Sorbie (M-S) potential function. The present results can provide a helpful reference for the future spectroscopic experiments or dynamical calculations of the molecule.
伍冬兰谭彬谢安东闫冰丁大军
Six-dimensional potential energy surface of the dissociative chemisorption of HCl on Au(111) using neural networks被引量:2
2014年
We constructed a six-dimensional potential energy surface(PES)for the dissociative chemisorption of HCl on Au(111)using the neural networks method based on roughly 70000 energies obtained from extensive density functional theory(DFT)calculations.The resulting PES is accurate and smooth,based on the small fitting errors and good agreement between the fitted PES and the direct DFT calculations.Time-dependent wave packet calculations show that the potential energy surface is very well converged with respect to the number of DFT data points,as well as to the fitting process.The dissociation probabilities of HCl initially in the ground rovibrational state from six-dimensional quantum dynamical calculations are quite diferent from the four-dimensional fixed-site calculations,indicating it is essential to perform full-dimensional quantum dynamical studies for the title molecule-surface interaction system.
LIU TianHuiFU BiNaZHANG Dong H
基于新一代密度泛函和神经网络势能面的量子反应动力学计算被引量:2
2016年
介绍了近年来发展起来的新一代密度泛函XYG3及利用神经网络构造分子体系势能面的最新进展。以H3和CH5等体系为实例,表明基于高效准确的密度泛函电子结构计算,与神经网络高精度势能面构造的理想结合,可以得到可靠的化学动力学结果,并有望用于更大更复杂的体系。
苏乃强陈俊徐昕张东辉
关键词:密度泛函势能面神经网络第一性原理反应动力学
基于神经网络的分子体系势能面构造被引量:2
2015年
本文介绍了近年来使用神经网络构造分子体系势能面的进展,在以前的研究基础上完善了一套完整的分子构型选择方案,在严格的势能面评价标准下,完全解决了势能面构造过程中分子构型选择的难题.基于此方法,采用一系列拟合技巧,结合大量反应动力学计算,成功构造了一系列重要体系的高精度从头算势能面,并能得到可靠的化学动力学结果.
陈俊张东辉
关键词:势能面神经网络从头算反应动力学
Dissociative chemisorption dynamics of small molecules on metal surfaces被引量:1
2014年
Much progress has been achieved for both experimental and theoretical studies on the dissociative chemisorption of molecules on surfaces.Quantum state-resolved experimental data has provided unprecedented details for these fundamental steps in heterogeneous catalysis,while the quantitative dynamics is still not fully understood in theory.An in-depth understanding of experimental observations relies on accurate dynamical calculations,in which the potential energy surface and adequate quantum mechanical implementation are desired.This article summarizes the current methodologies on the construction of potential energy surfaces and the quantum mechanical treatments,some of which are promising for future applications.The challenges in this field are also addressed.
JIANG BinXIE DaiQian
关键词:CATALYSIS
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