精确计算Be_2^+分子UHF水平的电子性质

Accurate calculation of the electronic properties of Be_2^+ at UHF level

采用MP2/6-311G水平的优化构型,对Be_2^+的电子性质进行了从头算研究。用UHF方法对Be_2^+的无微扰能量和(超)极化率计算进行了基组优化设计,排除基组选择的偶然性。精确选择可以得到稳定(超)极化率的电场范围,用FF方法计算了在优化构型下Be_2^+的超极化率。得到了Be_2^+可靠的无微扰能量E、轴向极化率α和轴向超极化率γ的UHF方法极限结果。推荐基组43s16p4d1f的计算结果是:E=-28.9202225824,α=146.3977556,γ=—4.81145423×10~5。

Opt the geometry of Be2^＋ at MP2/6-311G level, Ab initio study of the electronic properties of Be2^＋ are reported . The basis-set is established by opting the s,p,d,f functions gradually for the （hyper）polarizability, no choosing basis-sets by chance. Accurate choosing the electric field with which can achieve stable hyperpolarizability,and calculated hyperpolarizability of Be2^＋ by FF method. Its limit results of energy 、α and γ at UHF level are reported. The opted basis set is 43s16p4d1f and the results are E=-28. 9202225824,α= 146. 3977556,γ=-4.81145423×105.