基态He2Ne^＋的分析势能函数

Analytical Potential Energy Function for the Ground State of He 2Ne +

本文首次用ＣＩＤ／６－３１Ｇ法计算了Ｈｅ２Ｎｅ＋（Ｘ２Σ＋）的平衡键长、离解能和谐性力常数。应用简化的多体项展式法，导出了Ｈｅ２Ｎｅ＋（Ｘ２Σ＋）的分析势能函数。在Ｈｅ２Ｎｅ＋（Ｘ２Σ＋）势能面上有一个线性的平衡结构和一个弯曲的亚稳结构，有两个线性鞍点和两个非线性鞍点。发现并改正了Ｋｕｎｔｚ等人的Ｈｅ２Ｎｅ＋势能面的不合理离解极限。

Potential energy function has been derived as many body expansion for the ground state of He 2Ne +(X 2Σ +) based on CID/6-31G calculation using gaussian 92 for triatomic and the experimental data for diatomics,which reproduces the results of ab initio calculations on the stable and metastable ismoers.Becarse of using the reasonable dissociation limit instead of an unacceptable one of P.J.Kuntz,the potential energy function derived can present considerable topographical features in detail.