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Theoretical Investigation on the Nuclear Quadrupole Interaction of CH3Cl, CH2Cl2 and CHCl3

Abstract The nuclear quadrupole interaction of 35Cl in CH3Cl, CH2Cl2 and CHCl3 has been studied theoretically by the Hartree-Fock-Roothaan procedure. The influence of the crystal field on the nuclear quadrupole coupling constant is incorporated by the cluster approach and by using point charges that are consistent with the external potential.