Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi

Journal Article · Tue Jan 01 04:00:00 EST 1985 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.448800· OSTI ID:6148911

Wadt, W R; Hay, P J

A consistent set of ab initio effective core potentials (ECP) has been generated for the main group elements from Na to Bi using the procedure originally developed by Kahn. The ECP's are derived from all-electron numerical Hartree--Fock atomic wave functions and fit to analytical representations for use in molecular calculations. For Rb to Bi the ECP's are generated from the relativistic Hartree--Fock atomic wave functions of Cowan which incorporate the Darwin and mass--velocity terms. Energy-optimized valence basis sets of (3s3p) primitive Gaussians are presented for use with the ECP's. Comparisons between all-electron and valence-electron ECP calculations are presented for NaF, NaCl, Cl/sub 2/, Cl/sub 2//sup -/, Br/sub 2/, Br/sub 2//sup -/, and Xe/sub 2//sup +/. The results show that the average errors introduced by the ECP's are generally only a few percent.

• Research Organization: Theoretical Division, MS J569, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
• OSTI ID: 6148911
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 82:1; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640305* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
74 ATOMIC AND MOLECULAR PHYSICS
ALKALI METAL COMPOUNDS
ANIONS
BROMINE
BROMINE IONS
CATIONS
CHARGED PARTICLES
CHLORIDES
CHLORINE
CHLORINE COMPOUNDS
CHLORINE IONS
ELECTRONIC STRUCTURE
ELECTRONS
ELEMENTARY PARTICLES
ELEMENTS
FERMIONS
FLUORIDES
FLUORINE COMPOUNDS
FUNCTIONS
HALIDES
HALOGEN COMPOUNDS
HALOGENS
IONS
LEPTONS
MOLECULAR IONS
NONMETALS
POTENTIALS
SODIUM CHLORIDES
SODIUM COMPOUNDS
SODIUM FLUORIDES
VALENCE
WAVE FUNCTIONS
XENON IONS