我们用移植的TEXAS梯度法从头计算程序,选取STO-4-21G基组,对硝胺、甲硝胺和二甲硝胺等分子的平衡几何构型进行了全优化计算。其C-N,N-H和C-H等健长的计算结果以4-21G基组的标准校正值校正之后,所得理论预测值与实验数据良好相符。对N-N,N-O键长以及键角、两面角等构型参数,对照计算和实验结果进行了讨论。 We used ab initio program to calculate the equilibrium geometry of molecules such as nitramine, melaniline and dinitramine using the transplanted TEXAS gradient ab initio program and selected the STO-4-21G basis set. After the long-term calculation results of C-N, N-H and C-H were calibrated with the standard calibration values ​​of 4-21G basis set, the theoretical predictions obtained are in good agreement with the experimental data. N-N, N-O bond length and bond angle, dihedral angle and other configuration parameters, control calculations and experimental results were discussed.