Molecular electronegativity in density functional theory (II) --Direct calculation of group electronegativity and the atomic charges in a group 推荐 CAJ下载
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【英文篇名】
Molecular electronegativity in density functional theory (II) --Direct calculation of group electronegativity and the atomic charges in a group
<正> On the basis of a more precise expression of the atomic effective electronegativity deduced from the density functional theory and electronegativity equalization principle, a new scheme for calculating the group electronegativity and the atomic charges in a group is proposed and programed, and various parameters of electronegativity and hardness are given for some common atoms. Through calculation, analysis and comparison of more than one hundred groups, it is shown that the results from this scheme are...
【英文摘要】
On the basis of a more precise expression of the atomic effective electronegativity deduced from the density functional theory and electronegativity equalization principle, a new scheme for calculating the group electronegativity and the atomic charges in a group is proposed and programed, and various parameters of electronegativity and hardness are given for some common atoms. Through calculation, analysis and comparison of more than one hundred groups, it is shown that the results from this scheme are rea...
【基金】
Project supported by the National Natural Science Foundation of China; the Foundation of State Education Commission of China
【分类号】
O641
【正文快照】
Since pauling proposed the coneept of atomieelectronegativit梦,,,the grouPeleetronegativity has been developed simultaneously.As a quantitative character fordescribing the ability of雨thdrawing eleetrons,the grouPe】eetronegativity isavery imPortant conee
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