A SET OF D-POLARIZATION FUNCTIONS FOR PSEUDO-POTENTIAL BASIS-SETS OF THE MAIN-GROUP ELEMENTS AL-BI AND F-TYPE POLARIZATION FUNCTIONS FOR ZN, CD, HG
A SET OF D-POLARIZATION FUNCTIONS FOR PSEUDO-POTENTIAL BASIS-SETS OF THE MAIN-GROUP ELEMENTS AL-BI AND F-TYPE POLARIZATION FUNCTIONS FOR ZN, CD, HG
复制标题
DOI：
10.1016/0009-2614(93)89068-s
复制
发表时间：
1993-06-11
影响因子：
2.8
通讯作者：
FRENKING, G
中科院分区：
文献类型：
--
作者：
HOLLWARTH, A;BOHME, M;FRENKING, G
一组五分量 d 型极化函数已针对处于能量最低的 s2p(n) 电子态的主族元素 Al-Bi 进行了优化，以便在 CISD 理论水平上与 Hay 和 Wadt 的有效核心势一起使用。还为元素 Zn、Cd 和 Hg 建议了一组 f 型极化函数。
A set of five-component d-type Polarization functions has been optimized for the main group elements Al-Bi at the energetically lowest lying s2p(n) electronic states for use with the effective core potentials of Hay and Wadt at the CISD level of theory. Also a set of f-type polarization functions is suggested for the elements Zn, Cd and Hg.