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

被引：893

作者：

HOLLWARTH, A ^{[1
]}

BOHME, M ^{[1
]}

DAPPRICH, S ^{[1
]}

EHLERS, AW ^{[1
]}

GOBBI, A ^{[1
]}

JONAS, V ^{[1
]}

KOHLER, KF ^{[1
]}

STEGMANN, R ^{[1
]}

VELDKAMP, A ^{[1
]}

FRENKING, G ^{[1
]}

机构：

[1] UNIV MARBURG, FACHBEREICH CHEM, HANS MEERWEIN STR, W-3550 MARBURG, GERMANY

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 208卷 / 3-4期

关键词：

D O I：

10.1016/0009-2614(93)89068-S

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：237 / 240

页数：4

共 8 条

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