Roothaan--Hartree--Fock--Slater atomic wave functions. Single-zeta, double-zeta, and extended slater-type basis sets for /sub 87/Fr--/sub 103/Lr

Journal Article · Sun Nov 01 04:00:00 EST 1981 · At. Data Nucl. Data Tables; (United States)

DOI:https://doi.org/10.1016/0092-640X(81)90004-8· OSTI ID:6836426

Snijders, J G; Vernooijs, P; Baerends, E J

Basis-set expansions are presented for the Hartree--Fock--Slater (HFS) orbitals of the neutral elements Fr--Lr (Z = 87--103). The Slater-type functions used in these expansions are found by an efficient fitting procedure to the Herman--Skillman numerical HFS orbitals. The expansions are of single-zera, double-zeta, and triple-zeta-valence (extended) quality. Comparisons of orbital energies with the numerical values are given for all elements. similar basis sets for all the remaining elements are available on request.

• Research Organization: Scheikundig Laboratorium, Vrije Universiteit de Boelelaan 1083, 1081 HV Amsterdam, The Netherlands
• OSTI ID: 6836426
• Journal Information: At. Data Nucl. Data Tables; (United States), Journal Name: At. Data Nucl. Data Tables; (United States) Vol. 26:6; ISSN ADNDA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ACTINIDES
ALKALI METALS
ALKALINE EARTH METALS
ATOMS
DATA
ELEMENTS
ENERGY LEVELS
FRANCIUM
FUNCTIONS
HARTREE-FOCK METHOD
INFORMATION
METALS
NUMERICAL DATA
RADIUM
SLATER METHOD
THEORETICAL DATA
WAVE FUNCTIONS