Can AuF be synthesized? A theoretical study using relativistic configuration interaction and plasma modeling techniques

Theoretical studies using spin—orbit averaged relativistic configuration interaction and plasma modeling techniques indicate AuF to be a stable gas-phase compound and the dominant gas-phase species in the reaction of gold with O 2 and CF 4 between 1000 and 2700 K. Accurate spectroscopic properties a...

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Bibliographic Details
Published inChemical physics letters Vol. 218; no. 4; pp. 362 - 366
Main Authors Schwerdtfeger, Peter, McFeaters, John S., Stephens, Robert L., Liddell, Michael J., Dolg, Michael, Hess, Bernd A.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 18.02.1994
Elsevier Science
Subjects
Atomic and molecular physics
Electron correlation calculations for atoms and molecules
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Physics
Phase diagrams
Inorganic compounds
Transition element compounds
Rotational constant
Theoretical study
Diatomic molecules
MR CI method
Electron correlation
Configuration interaction
Centrifugal distortion constant
Dissociation energy
Bond lengths
Ionization potential
Ab initio calculations
Thermodynamic properties
Gold fluorides
Relativistic corrections
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Summary:Theoretical studies using spin—orbit averaged relativistic configuration interaction and plasma modeling techniques indicate AuF to be a stable gas-phase compound and the dominant gas-phase species in the reaction of gold with O 2 and CF 4 between 1000 and 2700 K. Accurate spectroscopic properties are predicted and a synthesis for AuF is proposed.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(94)00004-2