Abstract
An extension of the CNDO/2 method to compounds containing third-row elements (Germanium, Arsenic, Selenium and Bromine) is presented. Bond lengths, bond angles, dipole moments, and ionization potentials are considered.
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The sign of the dipole moments is defined as follows: The molecules are assumed to lie (cf. [42]) with their symmetry axis parallel to one Cartesian axis with the first atom in the formulae shown pointing in the positive direction of this axis
In these molecules the Br-N and Br-C bonds are assumed to lie parallel to one Cartesian axis with the Br atom pointing in the positive direction. Because of the lack of symmetry the three contributions μ Q μ sp and μ pd have different directions in these cases
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Hase, H.L., Schweig, A. CNDO/2 (complete neglect of differential overlap)-method for third-row molecules. Theoret. Chim. Acta 31, 215–220 (1973). https://doi.org/10.1007/BF00526511
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DOI: https://doi.org/10.1007/BF00526511