A modified parametrization scheme for the complete neglect of differential overlap method with relativistic correction of orbital exponents and energy levels with particular applications to rare earth compounds

Journal Article · Sun Mar 15 00:00:00 EST 1992 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.462813· OSTI ID:7205877

Wu, G S; Ma, H; Lin, S H ^[1]

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1. Department of Chemistry, Arizona State University, Tempe, Arizona 85287 (United States)

A new unified parametrization scheme for the complete neglect of differential overlap method, applicable to heavy atom systems is formulated. The exponents {zeta}{sub {mu}} and electronegativities {ital X}({mu}) of atomic orbitals are corrected by the relativistic Dirac--Fock expectation values of atomic orbital radii and energy levels. This leads to the possibility of calibrating the {beta}{sup 0} parameters directly by the equilibrium geometric configuration of molecules. The parametrization for hydrogen, halides, and rare earth series, as well as some test calculations for compounds of these elements, have been carried out to show the utility of the scheme. The results demonstrate that the present scheme can give satisfactory MO levels and ionization potentials as well as correct molecular geometry.

• DOE Contract Number: FG02-87ER45305
• OSTI ID: 7205877
• Journal Information: Journal of Chemical Physics; (United States), Vol. 96:6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ATOMS
CALCULATION METHODS
ENERGY LEVELS
CORRECTIONS
ELECTRONEGATIVITY
FOCK REPRESENTATION
HALIDES
HYDROGEN
IONIZATION POTENTIAL
MODIFICATIONS
MOLECULAR STRUCTURE
MOLECULES
RARE EARTH COMPOUNDS
RELATIVISTIC RANGE
USES
ELEMENTS
ENERGY RANGE
HALOGEN COMPOUNDS
NONMETALS
664100* - Theory of Electronic Structure of Atoms & Molecules- (1992-)