【摘要】 运用RHF近似方法 ,在不同高斯基组下用Gaussian98程序计算数种芳香族硝基化合物的核四极耦合常数和不对称参数 .其中 ,RHF/3 2 1G下的计算结果最合理 ,乘以校正系数后 ,核四极耦合常数计算值与实验值的相关性达到 0 .91 .更多还原

【Abstract】 N quadrupole coupling constants and asymmetry parameters of aromatic nitro-compounds were calculated with the RHF method using the Gaussian98 program. By considering a corrective coefficient, the results calculated from RHF/3-21G agreed very well with the experimental data with a correlation coefficient of 0.91.更多还原