INVESTIGATION OF THE CHARGE STATE OF HETEROATOMS IN ORGANIC-COMPOUNDS OF 3RD-ROW ELEMENTS BY X-RAY-FLUORESCENCE SPECTROSCOPY .10. CORRELATIONS BETWEEN VALUES OF THE SHIFTS OF THE K-ALPHA LINES OF SULFUR, PHOSPHORUS, AND CHLORINE AND THE VALUES OF THE EFFECTIVE CHARGES OF THESE ATOMS DETERMINED FROM SEMIEMPIRICAL QUANTUM-CHEMICAL CALCULATIONS

A set of correlation equations which relate the experimental values of the shifts of the E K-alpha 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 DELTA(E K-alpha) 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.