dc.contributor.author |
Schwerdtfeger, P |
en |
dc.contributor.author |
Dolg, M |
en |
dc.contributor.author |
Schwarz, WHE |
en |
dc.contributor.author |
Bowmaker, Graham |
en |
dc.contributor.author |
Boyd, Peter |
en |
dc.date.accessioned |
2011-09-14T22:07:16Z |
en |
dc.date.issued |
1989 |
en |
dc.identifier.citation |
The Journal of Chemical Physics 91(3):1762-1774 1989 |
en |
dc.identifier.issn |
0021-9606 |
en |
dc.identifier.uri |
http://hdl.handle.net/2292/7922 |
en |
dc.description.abstract |
Nonrelativistic and relativistic Hartree–Fock (HF) and configuration interaction (CI) calculations have been performed in order to analyze the relativistic and correlation effects in various diatomic gold compounds. It is found that relativistic effects reverse the trend in most molecular properties down the group (11). The consequences for gold chemistry are described. Relativistic bond stabilizations or destabilizations are dependent on the electronegativity of the ligand, showing the largest bond destabilization for AuF (86 kJ/mol at the CI level) and the largest stabilization for AuLi (−174 kJ/mol). Relativistic bond contractions lie between 1.09 (AuH+) and 0.16 Å (AuF). Relativistic effects of various other properties are discussed. A number of as yet unmeasured spectroscopic properties, such as bondlengths (re), dissociation energies (De), force constants (ke), and dipole moments (μe), are predicted. |
en |
dc.language |
EN |
en |
dc.publisher |
American Institute of Physics |
en |
dc.relation.ispartofseries |
The Journal of Chemical Physics |
en |
dc.rights |
Items in ResearchSpace are protected by copyright, with all rights reserved, unless otherwise indicated. Previously published items are made available in accordance with the copyright policy of the publisher. Details obtained from http://www.sherpa.ac.uk/romeo/issn/0021-9606/ |
en |
dc.rights.uri |
https://researchspace.auckland.ac.nz/docs/uoa-docs/rights.htm |
en |
dc.rights.uri |
http://creativecommons.org/licenses/by/3.0/ |
en |
dc.title |
Relativistic effects in gold chemistry. I. Diatomic gold compounds |
en |
dc.type |
Journal Article |
en |
dc.identifier.doi |
10.1063/1.457082 |
en |
pubs.issue |
3 |
en |
pubs.begin-page |
1762 |
en |
pubs.volume |
91 |
en |
dc.rights.holder |
Copyright: 1989 American Institute of Physics |
en |
pubs.end-page |
1774 |
en |
dc.rights.accessrights |
http://purl.org/eprint/accessRights/OpenAccess |
en |
pubs.subtype |
Article |
en |
pubs.elements-id |
141591 |
en |
pubs.record-created-at-source-date |
2011-10-11 |
en |