MOLECULAR ELECTRONEGATIVITY IN DENSITY-FUNCTIONAL THEORY .2. DIRECT CALCULATION OF GROUP ELECTRONEGATIVITY AND THE ATOMIC CHARGES IN A GROUP

On the basis of a more precise expression of the atomic effective elec tronegativity deduced from the density functional theory and electrone gativity equalization principle, a new scheme for calculating the grou p electronegativity and the atomic charges in a group is proposed and programed, and various parameters of electronegativity and hardness ar e given for some common atoms. Through calculation, analysis and compa rison of more than one hundred groups, it is shown that the results fr om this scheme are reasonable and may be extended.