A set of correlation equations which relate the experimental values of the shifts of the E K α lines (E=S, P, Cl) for various classes of E-containing compounds to the values of the effective charges of the atoms of E determined from quantum-chemical calculations by the CNDO/S, CNDO/2, INDO, MINDO/3, and MNDO methods in the minimal basis and the CNDO/S method in an expanded basis has been obtained. It has been established that the INDO method in the minimal basis is best for calibrating the values of Δ(E Kα) on the basis of the values of the effective charges of the atoms, while the CNDO/2 method and the INDO in the expanded basis are practically unsuitable for determining the values of the effective charges of S and P atoms.
|Журнал||Bulletin of the Academy of Sciences of the USSR Division of Chemical Science|
|Состояние||Опубликовано - фев 1991|
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