计算基态X(X=Li-Ne,HC，H2C)电子相关能的研究  

Studies on calculations of the electron correlation energies in X systems(X=Li-Ne,HC,H_2C)

作　　者：殷平[1] 曲荣君[1] 崔爱珍[2] 田媛[1] 张锦峰[1] 包冲荣[1] 

机构地区：[1]鲁东大学化学与材料科学学院,山东烟台264025 [2]烟台市科学技术情报研究所,山东烟台264000

出　　处：《计算机与应用化学》2008年第10期1295-1298,共4页Computers and Applied Chemistry

基　　金：山东省优秀中青年科学家科研奖励基金项目(2007BS08027);山东省教育厅科技计划项目(J07YA16);鲁东大学中青年自然科学基金资助项目(20062903)

摘　　要：为深入系统研究电子相关能计算理论，本文报道在6-311＋G’基组水平用CISD（configuration interaction with singly and doubly excited configurations）方法计算基础体系X（X=Li-NeyHC，H2C）对内、对间电子相关能。结果表明不同元素所形成的基态X（X=Li-Ne，HC，H2C）体系，其价层电子对内、对间相关能的变化较大，它们之间存在着轨道差别，不宜将其相关贡献归为简单的常数。以使用相同理论方法和相同质量基组为前提，电子数直接影响电子对间相关能的大小。对于多电子体系，电子对间相关在总相关中占优势，若忽略则会产生较大误差。The electron intrapair and interpair correlation energies in X system（ X = Li-Ne, HC, H2 C）have been investigated by CISD （configuration interaction with singly and doubly excited configurations） method with 6-311 ＋ G^＊ basis set in order to study electron correlation energy deeply. It is concluded that the electron intrapair and interpair correlation energies were very sensible to orbitals （ except the inner orbitals）. Moreover, the changes of intrapair and interpair energies of valence electrons were very great in the different studied systems. Under the conditions of the same theoretical method and the same basis set, the total interpalr electron correlation energy would dominate in the total electron correction energy in a system which had many electrons, So the interpair electron correlation must be considered in building models for correcting the computed correction energies, and our research work sbould be very useful for improving the method of correlation energy calculations.

关 键 词：电子对内相关能 电子对间相关能 基态X(X=Li-Ne HC H2C)体系 

分 类 号：O642.1[理学—物理化学]