Strong chemical bonds to gold.: High level correlated relativistic results for diatomic AuBe+, AuC+, AgMg+, and AuSi+

被引：68

作者：

Barysz, M

Pyykko, P

机构：

[1] Lund Univ, Ctr Chem, S-22100 Lund, Sweden

[2] Nicholas Copernicus Univ, Fac Chem, Dept Quantum Chem, PL-87100 Torun, Poland

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

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 285卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(98)00025-6

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：

Calculations are reported for the singlet ground states of the four, experimentally unknown, title species. Relativistic effects are treated at the quasirelativistic Douglas-Kroll level. AuBe(+), AuSi(+) and AuC(+) are calculated to have at CASPT2 level the largest D(e) values known for gold, 3.636, 3.688 and 3.815 eV, respectively. AuC(+) has a short bond, R(e) = 176.6 pm. For AuC(+), CCSD(T) reference data are also provided. (C) 1998 Elsevier Science B.V.

引用

页码：398 / 403

页数：6

共 30 条

[1] 2ND-ORDER PERTURBATION-THEORY WITH A COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELD REFERENCE FUNCTION [J].