ArCN三原子准分子的研究(Ⅰ)——电子态的量子化学计算

分别采用６－３１Ｇ＊，６－３１Ｇ?＊基组对线性ＡｒＣＮ分子的X²∑⁺，Ａ²∏_i，Ｂ²∑⁺，Ｃ²∏_i，Ｄ²∑⁺和Ｅ²∏_r ６个电子态进行了从头计算法开壳自旋限制Ｈａｒｔｒｅｅ－Ｆｏｃｋ（ＲＯＨＦ）计算。计算结果表明线性ＡｒＣＮ分子的电子态具有典型的准分子结构，从而可以肯定ＣＮ与稀有气体原子Ｒｇ（Ａｒ，Ｋｒ，Ｘｅ）能够形成自由基准分子。对Ｘ²∑⁺，Ａ²∏_i的自旋非限制Ｈａｒｔｒｅｅ－Ｆｏｃｋ（ＵＨＦ）计算证实较大的自旋污染不影响势能曲线的形状。 关键词：

A STUDY OF ArCN EXCIPLEX (I)——ROHF CALCULATSONS OF ELECTRONIC STATES

The potential energy curves for six electronic states, X²∑⁺，Ａ²∏_i，Ｂ²∑⁺，Ｃ²∏_i，Ｄ²∑⁺ and Ｅ²∏_r of the linear ArCN molecule have been calculated at the ROHF level with the 6-31G* and 6-31G?* basis sets, respectively. The calculation (ROHF) results for the electronic states of ArCN indicate that it is an exciplex. The UHF calculations for the X²∑⁺ and Ａ²∏_i states demonstrate that big spin contaminations in the UHF wavefunctions do not influence the shapes of these two potential energy curves.
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