Be_2^-非线性光学性质的从头算研究  

Ab initio study of the nonlinear optical properties of Be_2^-

作　　者：何云清[1] 胡启山[1] 

机构地区：[1]四川文理学院化学系,达州635000

出　　处：《原子与分子物理学报》2008年第6期1392-1396,共5页Journal of Atomic and Molecular Physics

基　　金：四川省教育厅自然科学青年基金项目(2006B088)

摘　　要：采用MP2/6-31+G*水平的优化构型,对Be2-的非线性光学性质进行了从头算研究.用UHF方法对Be2-的(超)极化率计算进行了基组优化,排除了基组选择的偶然性.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Be2-的超极化率.得到了Be2-的UHF方法可靠的无微扰能量E和轴向极化率α极限结果,报道的轴向超极化率γ也接近UHF极限.推荐基组39s16p4d1f的计算结果是:E=-29.1336456593,α=439.6466994,γ=1.19831831237×108.Opt the geometry of Be2^- at MP2/6-31 ＋ G^＊ level,Ab initio study of the nonlinear optical proprieties 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 and a at UHF level are reported, and the γ value is close to the limit tresult at UHF level. The opted basis set is 39s 16p4d 1f and the results are E = - 29.1336456593, a = 439. 6466994,γ = 1.19831831237 × 10^8.

关 键 词：Be2^- (超)极化率 基组设计 从头算 

分 类 号：O641[理学—物理化学]