AB-INITIO CALCULATIONS OF P-CL2C6H4 MOLECULE AND ITS CL-35 NQR PARAMETERS

Ab initio calculations of p-dichlorobenzene molecule were carried out using the Hartree-Fock method in the 6-31G valence-split basis set. T he molecule was also calculated by the MNDO method in the valence sp-b asis set for comparison. The populations of the valent p-orbitals of t he C and Cl atoms were analyzed. The optimized geometry of the molecul e as well as its Cl-35 NOR frequency and the asymmetry parameter of th e electric field gradient at the Cl-35 nuclei calculated using the pop ulations of the less diffuse components of the valent p-orbitals of th e Cl atoms are in agreement with the corresponding experimental values for the alpha-modification of 1,4-Cl2C6H4.