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
·
· At. Data Nucl. Data Tables; (United States)
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), Vol. 26:6
- Country of Publication:
- United States
- Language:
- English
Similar Records
Roothaan-Hartree-Fock ground-state atomic wave functions: Slater-type orbital expansions and expectation values for Z = 2-54
Roothaan-Hartree-Fock-Slater momentum expectation values
Prolapse-free relativistic Gaussian basis sets for the superheavy elements up to Uuo (Z = 118) and Lr (Z = 103)
Journal Article
·
Fri Jan 01 00:00:00 EST 1993
· Atomic Data and Nuclear Data Tables; (United States)
·
OSTI ID:6836426
Roothaan-Hartree-Fock-Slater momentum expectation values
Journal Article
·
Sat Jul 01 00:00:00 EDT 1995
· Atomic Data and Nuclear Data Tables
·
OSTI ID:6836426
Prolapse-free relativistic Gaussian basis sets for the superheavy elements up to Uuo (Z = 118) and Lr (Z = 103)
Journal Article
·
Thu Nov 15 00:00:00 EST 2007
· Atomic Data and Nuclear Data Tables
·
OSTI ID:6836426
Related Subjects
74 ATOMIC AND MOLECULAR PHYSICS
ACTINIDES
ENERGY LEVELS
WAVE FUNCTIONS
FRANCIUM
RADIUM
ATOMS
HARTREE-FOCK METHOD
SLATER METHOD
THEORETICAL DATA
ALKALI METALS
ALKALINE EARTH METALS
DATA
ELEMENTS
FUNCTIONS
INFORMATION
METALS
NUMERICAL DATA
640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory
ACTINIDES
ENERGY LEVELS
WAVE FUNCTIONS
FRANCIUM
RADIUM
ATOMS
HARTREE-FOCK METHOD
SLATER METHOD
THEORETICAL DATA
ALKALI METALS
ALKALINE EARTH METALS
DATA
ELEMENTS
FUNCTIONS
INFORMATION
METALS
NUMERICAL DATA
640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory