Abstract
S type Gaussian bond functions are optimized for HF, H2O, NH3, and CH4. The optimization is carried out with respect to the exponent and position in the H-X bond. The position is found to correlate well with the electronegativity of Pauling and Allred-Rochow.
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Metzgar, T.D., Vladimiroff, T. Correlation of the position of the bond functions in H-X with electronegativity. Theoret. Chim. Acta 45, 235–237 (1977). https://doi.org/10.1007/BF00552685
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DOI: https://doi.org/10.1007/BF00552685