Molecular hyperfine interactions in Ag(CO)/sub 3/

Journal Article · Thu Oct 15 04:00:00 EDT 1987 · J. Chem. Phys.; (United States)

OSTI ID:6119167

Arratia-Perez, R; Marynick, D S

Relativistic molecular orbital calculations in the multiple scattering approximation are reported for silver tricarbonyl, and comparisons are made to optical absorption and electron spin resonance spectra. Spin--orbit effects are modelled through the Dirac scattered-wave (DSW) formalism. Spin--polarization effects are estimated from quasirelativistic spin-unrestricted calculations. The influence of different local density potentials on the spin distributions and hyperfine tensors are examined. The calculations show good agreement with optical spectral data and with the observed /sup 107/Ag and /sup 13/C hyperfine tensors. The use of relativistic exchange--correlation potentials in calculating spin-dependent properties leads to a slightly better agreement with experiment. The calculations predict that the unpaired electron in Ag(CO)/sub 3/ has about 40% silver 5p/sub z/ character.

• Research Organization: Department of Chemistry, University of Texas at Arlington, Arlington, Texas 76019-0065
• OSTI ID: 6119167
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 87:8; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400500 -- Photochemistry
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
CARBON 13
CARBON ISOTOPES
CARBONYLS
COUPLING
ELECTRONIC STRUCTURE
EVEN-ODD NUCLEI
FIELD THEORIES
GENERAL RELATIVITY THEORY
HYPERFINE STRUCTURE
INTERMEDIATE COUPLING
INTERMEDIATE MASS NUCLEI
INTERNAL CONVERSION RADIOISOTOPES
ISOMERIC TRANSITION ISOTOPES
ISOTOPES
L-S COUPLING
LIGHT NUCLEI
MOLECULAR ORBITAL METHOD
NUCLEI
ODD-EVEN NUCLEI
RADIOISOTOPES
RELATIVITY THEORY
SECONDS LIVING RADIOISOTOPES
SILVER 107
SILVER COMPOUNDS
SILVER ISOTOPES
STABLE ISOTOPES
TRANSITION ELEMENT COMPOUNDS