Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals

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

DOI:https://doi.org/10.1063/1.448975· OSTI ID:6248285

Hay, P J; Wadt, W R

Ab initio effective core potentials (ECP's) have been generated to replace the innermost core electron for third-row (K--Au), fourth-row (Rb--Ag), and fifth-row (Cs--Au) atoms. The outermost core orbitals: corresponding to the ns/sup 2/np/sup 6/ configuration for the three rows here: are not replaced by the ECP but are treated on an equal footing with the nd, (n+1)s and (n+1)p valence orbitals. These ECP's have been derived for use in molecular calculations where these outer core orbitals need to be treated explicitly rather than to be replaced by an ECP. The ECP's for the forth and fifth rows also incorporate the mass--velocity and Darwin relativistic effects into the potentials. Analytic fits to the potentials are presented for use in multicenter integral evaluation. Gaussian orbital valence basis sets are developed for the (3s, 3p, 3d, 4s, 4p), (4s, 4p, 4d, 5s, 5p), and (5s, 5p, 5d, 6s, 6p) ortibals of the three respective rows.

• Research Organization: Theoretical Division, MS J569, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
• OSTI ID: 6248285
• Journal Information: J. Chem. Phys.; (United States), Vol. 82:1
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
MOLECULES
ELECTRONIC STRUCTURE
ELECTRONS
POTENTIALS
RELATIVITY THEORY
VALENCE
WAVE FUNCTIONS
ELEMENTARY PARTICLES
FERMIONS
FIELD THEORIES
FUNCTIONS
GENERAL RELATIVITY THEORY
LEPTONS
640305* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Theory- (-1987)