Abstract
The electronic structure, dipole moments, and nuclear magnetic resonance and nuclear quadrupole resonance constants of the CH4, CCl4, CHCl3, CH2Cl2, and CH3Cl molecules were calculated by the Parr-Pariser-Pople (PPP) and Wolfsberg-Helmholz (WH) methods, with self-consistency of the charges on the atoms. Conclusions were reached on the applicability limits of these methods. The calculated values were compared with experimental data.
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Litinskii, A.O., Balyavichus, M.Z. & Bolotin, A.B. Investigation of electronic structure in chlorine-substituted methanes. Theor Exp Chem 5, 202–208 (1969). https://doi.org/10.1007/BF01109663
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DOI: https://doi.org/10.1007/BF01109663