Abstract Group theoretical arguments are used to find the subgroup corresponding to symmetry reduction along a particular irreducible representation of a group. The results are used to guide the search for stationary points on the potential energy surface of hydrated copper(I) ion at the HF/6-31G∗, HF/6-31+G∗, HF/6-311+G∗, MP2/6-31G∗, MP2/6-31+G∗, MP2/6-311+G∗, B3LYP/6-31G∗, B3LYP/6-31+G∗, and B3LYP/6-311+G∗ levels. The better levels give the most stable coordination number of two. The effect of desymmetrization on the Cu-O distances and stretching frequencies has been examined.

中文翻译：

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几何优化中的去对称化：应用于铜（I）水合的 ab initio 研究

摘要 群理论论证用于寻找对应于沿群的特定不可约表示的对称约简的子群。结果用于指导在 HF/6-31G*、HF/6-31+G*、HF/6-311+G* 处水合铜 (I) 离子势能面上的驻点搜索， MP2/6-31G*、MP2/6-31+G*、MP2/6-311+G*、B3LYP/6-31G*、B3LYP/6-31+G*、B3LYP/6-311+G*水平。较好的水平给出最稳定的配位数二。已经研究了去对称化对 Cu-O 距离和拉伸频率的影响。