对B_2C_3最稳定构型的电子结构进行了深入的分析和讨论。
The electronic structure of the most stable configuration of the B2C3 cluster was analyzed and discussed in detail.
本文用量子化学的PPP法讨论了双极化子的稳定构型，得到了较好的结果。
In this paper, we calculate the stable configuration of the bipolaron with PPP method, and gain a good result.
在这个体系中，我们找到了甘氨酸和水作用的四种稳定构型，其中最稳定的构型是一个环状的双氢键结构。
Four reasonable geometries on the potential energy hypersurface of glycine and water system are considered with the global minimum being a cyclic double-hydrogen bonded structure.
应用推荐