硝胺及其甲基衍生物的从头计算研究 I: 平衡几何构型的全优化

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等键长的计算结果以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。

Studies on nitramide and its methyl derivatives with ab initio calculations I: Optimization of equilibrium geometries

The equilibrium geometries of nitramide, methylnitramide and dimethylnitramide have been optimized by the ab initio gradient program TEXAS using the 4-21 G basis set of Gaussian orbitals. The predicted bond lengths, which were determine according to the optimized bond lengths together with some corresponding empirical corrections, agree with the experimental results for C-N, N-H and C-H. A possible empirical correction for N-N lengths and a simple empirical formula of corrections for N-O lengths with the 4-21G basis set were discussed.