Theoretical study of the interaction of Fe, Fe/sup +/, and FeCO with Ar

Journal Article · Sat Oct 15 00:00:00 EDT 1988 · J. Chem. Phys.; (United States)

OSTI ID:6919377

Braga, M; Almeida, A L; Taft, C A; Hammond, B L; Lester, Jr, W A

Ab initio Hartree--Fock calculations were performed on FeAr and FeAr/sup +/ in order to determine the interaction of both neutral and singly-ionized Fe atoms trapped in Ar, and on ArFeCO and FeCOAr in order to ascertain the effect of an Ar matrix on the FeCO molecule. Quadrupole splittings and isomer shifts are computed using ab initio orbital populations and charge densities scaled by a relativistic factor. Good agreement between calculated and experimental hyperfine parameters is found in each case. The interaction energy for Fe/sup +/--Ar has been computed by ab initio Hartree--Fock and effective-core potential (ECP) methods. Both approaches yield a minimum between Fe/sup +/ and Ar at approximately 7.6 bohr.

• Research Organization: Departamento de Quimica Fundamental, Universidade Federal de Pernambuco, 50000 Recife, Pernambuco, Brasil
• OSTI ID: 6919377
• Journal Information: J. Chem. Phys.; (United States), Vol. 89:8
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ARGON
INTERACTIONS
IRON
IRON COMPOUNDS
CARBONYLS
MOESSBAUER EFFECT
IRON IONS
ARGON COMPLEXES
CARBON MONOXIDE
CHEMISORPTION
HARTREE-FOCK METHOD
IRON COMPLEXES
ISOMER SHIFT
MATRIX ISOLATION
CARBON COMPOUNDS
CARBON OXIDES
CHALCOGENIDES
CHARGED PARTICLES
CHEMICAL REACTIONS
COMPLEXES
ELEMENTS
FLUIDS
GASES
IONS
METALS
NONMETALS
OXIDES
OXYGEN COMPOUNDS
RARE GASES
SEPARATION PROCESSES
SORPTION
TRANSITION ELEMENT COMPLEXES
TRANSITION ELEMENT COMPOUNDS
TRANSITION ELEMENTS
640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory
400201 - Chemical & Physicochemical Properties