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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

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【作者】 何云清胡启山丁涪江

【Author】 HE Yun-Qing~1 , HU Qi-Shan~1 , DING Fu-Jiang~2(1. Department of Chemistry, Sichuan University of Arts and Science, Dazhou 635000, China;2. College of Chemistry and Materials, Sichuan Normal University, Chengdu 610066, China)

【机构】 四川文理学院化学系四川师范大学化学与材料科学学院

【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.

【关键词】 Be2+(超)极化率基组设计从头算
【Key words】 Be2+(hyper) polarizabilitybasis set establishab initio
【基金】 四川省教育厅自然科学青年基金项目(2006B088)
  • 【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
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