Strong chemical bonds in heavy diatomics:: PtSi, PtTh and AuTh+

被引：15

作者：

Barysz, M

Pyykkö, P

机构：

[1] Nicholas Copernicus Univ, Inst Chem, Dept Quantum Chem, PL-87100 Torun, Poland

[2] Univ Helsinki, Dept Chem, FIN-00014 Helsinki, Finland

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 368卷 / 5-6期

基金：

芬兰科学院;

关键词：

D O I：

10.1016/S0009-2614(02)01893-6

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：

Ab initio relativistic calculations are reported for the electronic ground states of the known diatomic species PtSi and PtTh, and the unknown isoelectronic species AuTh+. Relativistic effects are treated at the quasirelativistic Douglas-Kroll level and electron correlation at the CASPT2 or CCSD(T) level. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

收藏

页码：538 / 541

页数：4

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