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非线型三原子分子OH_2、CH_2、NH_2~+的几何构型曾用STO-3G、4-31G、9.5/3.1基做过计算,用这些基所计算的键长与实验符合得较好,最大绝对误差是0.033,相应的百分差是3.8％,而所计算的键角与实验符合得差些,最大绝对误差是6.7°,相应的百分差是6.4％。本文用4-31G基又对这几个分子的几何构型重新进行了《从头计算》,但所用的分子重标因子与文献中不同。在文献中2s、p轨道的重标因子一般都取同一个值,实际上由于在非线型
The geometric configurations of OH 2, CH 2 and NH 2 ~ + have been calculated by using STO-3G, 4-31G and 9.5 / 3.1 groups. The calculated bond lengths of these three groups are in good agreement with the experiments. The maximum absolute error is 0.033, the corresponding percentage difference is 3.8%, and the calculated bond angle is in good agreement with the experiment, with a maximum absolute error of 6.7 ° and a corresponding percentage difference of 6.4%. In this paper, the geometries of these molecules are re-initialized with the 4-31G group, but the molecular weighting factors used are different from those in the literature. In the literature 2s, p-track replotting factors generally take the same value, in fact, due to the non-linear