Abstract
A formula is suggested for the orbital electronegativity (OE) [1] in the calculation of the effective charges on atoms. This formula differs from that found in the literature [2] in that it takes electrostatic interaction into account. It is used with the self-consistent field method to calculate the effective charges on the atoms in a molecule XBeY, which are obtained for all the atoms of a molecule of the type ClBeX (X is F, Cl, Br, or I). It is shown that the effective negative charge on the Cl increases as the effective charge on X decreases (i.e., as the B-X bond becomes more covalent). Increased ionicity in this bond is generally due to the increased covalency in the opposite bond.
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