Adequacy of the description of 35Cl NQR spectroscopic parameters by semiempirical quantum-chemical methods
Tóm tắt
Correlation relations between experimental 35Cl NQR spectroscopic parameters, viz., the frequencies and the asymmetry parameters η 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 ν and η when they were calculated by the INDOspd method. The MINDO/3 method is promising for the description of the absolute values of NQR frequencies. The parameters a and b of the MINDO/3 method have been evaluated for nitrogen-phosphorus and nitrogen-chlorine bonds.
Tài liệu tham khảo
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