Abstract
Shifts of the chlorine Kα 1,2 X-ray emission line in gaseous molecules and in crystalline NaCl are correlated with effective atomic charges from CNDO/2 molecular orbital calculations made (i) for the neutral atomic ground states. and (ii) within the equivalent core approximation. For the latter case CNDO/2 parameters are derived for argon. The best agreement with experimental chemical shifts is obtained with the equivalent cores approximation. The results for NaCl depend strongly upon the CNDO/2 treatment of sodium.
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