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Electronic structure and x-ray and photoelectron spectra of chromium, molybdenum, and nickel carbonyls

Journal Article · · J. Struct. Chem. (Engl. Transl.); (United States)
DOI:https://doi.org/10.1007/BF00748351· OSTI ID:6181517
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Calculations of the electronic structure of chromium hexacarbonyl, molybdenum hexacarbonyl, and nickel tetracarbonyl have been carried out by the SCF-X..cap alpha..-SW method. Calculated profiles of the x-ray emission, x-ray absorption, and photoelectron spectra have been constructed and compared with the experimental data. The influence of re-emission transitions on the formation of the emission spectra has been investigated. The question of the participation of the outer s and p orbitals of the metal atoms in the chemical bonding has been discussed. It has been established that the X..cap alpha..-SW method makes it possible to reproduce a large body of measured spectroscopic parameters for the complexes studied.

Research Organization:
Institute of Chemistry and Chemical Engineering, Siberia, USSR
OSTI ID:
6181517
Journal Information:
J. Struct. Chem. (Engl. Transl.); (United States), Journal Name: J. Struct. Chem. (Engl. Transl.); (United States) Vol. 26:6; ISSN JSTCA
Country of Publication:
United States
Language:
English

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
640302 -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ATOMIC MODELS
BINDING ENERGY
CARBONYLS
CHEMICAL BONDS
CHROMIUM COMPOUNDS
COORDINATION VALENCES
ELECTRON DENSITY
ELECTRON SPECTROSCOPY
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
ELECTRONS
ELEMENTARY PARTICLES
ENERGY
FERMIONS
HARTREE-FOCK METHOD
IONIZATION
LEPTONS
MATHEMATICAL MODELS
MECHANICS
MOLYBDENUM COMPOUNDS
NICKEL COMPOUNDS
PHOTOELECTRON SPECTROSCOPY
PHOTOIONIZATION
QUANTUM MECHANICS
REFRACTORY METAL COMPOUNDS
SELF-CONSISTENT FIELD
SLATER METHOD
SPECTRA
SPECTROSCOPY
TRANSITION ELEMENT COMPOUNDS
VALENCE
X-RAY SPECTRA