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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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【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。更多还原

【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.更多还原