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精确计算Be2+分子UHF水平的电子性质
Accurate calculation of the electronic properties of Be2+ at UHF level
【摘要】 采用MP2/6-311G水平的优化构型,对Be2+的电子性质进行了从头算研究。用UHF方法对Be2+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Be2+的超极化率。得到了Be2+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=—4.81145423×105。
【Abstract】 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.
【Key words】 Be2+; (hyper) polarizability; basis set establish; ab initio;
- 【文献出处】 四川大学学报(自然科学版) ,Journal of Sichuan University(Natural Science Edition) , 编辑部邮箱 ,2009年03期
- 【分类号】O641.1
- 【下载频次】6