Theoretical Investigation of the Interaction of CH4 with Aln Neutral and Chareed Clusters

机译：CH4与Aln中性和Chareed团簇相互作用的理论研究

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We have studied the interaction of CH4 with Aln for n=2,3,4 and 5 each one for total charge = 0, 1 and -1. We calculated the binding energies of CH4+Aln and CH3 + AlnH, in the two lowest lying spin states, using density functional theory with 6-31G (d,p) basis and B3LYP exchange and correlation functional by the package Gaussian03. These calculations are used to determine the stable position of H and CH3 near the cluster, and the transition state to break the H-CH3 bond.

机译：我们已经研究了CH4与Aln的相互作用，其中n = 2、3、4和5，每个电荷总量为0、1和-1。我们使用密度函数理论以6-31G（d，p）为基础，并通过软件包Gaussian03使用B3LYP交换和相关函数，计算了两个最低的自旋态下CH4 + Aln和CH3 + AlnH的结合能。这些计算用于确定H和CH3在团簇附近的稳定位置，以及打破H-CH3键的过渡态。

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来源
《Computational methods in science and engineering: advances in computational science》|2008年|p.380-383|共4页
会议地点 Crete(GR);Crete(GR)
作者
E.I. Alexandrou; N.C. Bacalis;
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作者单位

Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Vasileos Constantinou 48,rnGR-J16 35 Athens, Greece;

Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Vasileos Constantinou 48,rnGR-J16 35 Athens, Greece;

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原文格式 PDF
正文语种 eng
中图分类计算数学的应用;
关键词
Aluminum cluster; Reactivity; Methane; Transition state;

机译：铝簇反应性甲烷过渡状态;

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Theoretical Investigation of the Interaction of CH4 with Aln Neutral and Chareed Clusters

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