Molecular electronegativity in density functional theory (II) --Direct calculation of group electron

• 作 者: 杨忠志 沈尔忠
• 机 构: Department of Chemisry, Liaoning Normal University, Dalian 116022, China.,Institute of Theoretical C
• 出 处: Science in China,Ser.B
• 发表日期: 1996年01期
• 关键词: charges equalization calculating hundred hardness deduced valence constants prec

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 reasonable and may be extended.

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 Through calculation, analysis and comparison of more than one hundred groups, it is shown that the results from this scheme are reasonable and may be extended.