Adequacy of the description of 35Cl NQR spectroscopic parameters by semiempirical quantum-chemical methods

Correlation relations between experimental 35Cl NQR spectroscopic parameters, viz., the frequencies and the asymmetry parameters ν of the tensor of the electric-field gradient and the values calculated by semiempirical quantum-chemical methods, have been considered. The best correlations were obtained for both γ and /eta/ when they are calculated by the INDOspd method. The MINDO/3 method is promising for the description of the absolute values of NQR frequencies. The parameters α and b of the MINDO/3 method have been evaluated for nitrogenphosphorus and nitrogen-chlorine bonds