STRONG CHEMICAL-BONDS TO GOLD - HIGH-LEVEL CORRELATED RELATIVISTIC RESULTS FOR DIATOMIC AUBE+, AUC+, AGMG+, AND AUSI+

Authors
BARYSZ M PYYKKO P
Citation
M. Barysz et P. Pyykko, STRONG CHEMICAL-BONDS TO GOLD - HIGH-LEVEL CORRELATED RELATIVISTIC RESULTS FOR DIATOMIC AUBE+, AUC+, AGMG+, AND AUSI+, Chemical physics letters, 285(5-6), 1998, pp. 398-403
Citations number
29
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
285
Issue
5-6
Year of publication
1998
Pages
398 - 403
Database
ISI
SICI code
0009-2614(1998)285:5-6<398:SCTG-H>2.0.ZU;2-6
Abstract
Calculations are reported for the singlet ground states of the four, e xperimentally unknown, title species. Relativistic effects are treated at the quasirelativistic Douglas-Kroll level. AuBe+, AuSi+ and AuC+ a re 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.