Atomic scattering factors of helium-like systems from analytic Hartree–Fock wave functions

Journal Article · Mon Jul 10 04:00:00 EDT 1961 · Acta Crystallographica

DOI:https://doi.org/10.1107/S0365110X61002242· OSTI ID:4038300

Womack Jnr, C. M.; Silverman, J. N.; Matsen, F. A.

The most widely used atomic scattering factors are based on numerical Hartree-Fock wave functions, some of which are of low accuracy. Recently a number of analytical Hartree-Fock functions have been published which have a higher accuracy than the older numerical wave functions. By using these amalytical wave functions, there are obtained, in turn, analytical expressions for the scattering factors. These expressions can be readily evaluated at any desired interval of lambda /sup -//sup 1/ sin theta with a higher precision than can the numerically integrated scattering factors. The analytical Hartree- Fock scattering factors for the two-electron series to C/sup 4//sup +/, including the previously unpublished values for H/sup -/ and refined values for He, Be/sup 2//sup +/, and B/sup 3//sup +/ are reported here. In those cases where comparison is possible with recent carefully performed numerical Hartree-Fock calculations (Li/sup +/ and C/sup 4//sup +/), the agreement is excellent. (auth)

• Research Organization: Univ. of Texas, Austin
• Sponsoring Organization: USDOE
• NSA Number: NSA-15-022835
• OSTI ID: 4038300
• Journal Information: Acta Crystallographica, Journal Name: Acta Crystallographica Journal Issue: 7 Vol. 14; ISSN 0365-110X; ISSN ACCRA9
• Publisher: International Union of Crystallography
• Country of Publication: Country unknown/Code not available
• Language: English

Related Subjects

ATOMIC MODELS
ATOMS
BERYLLIUM
CARBON
ELECTRONS
ENERGY LEVELS
EQUATIONS
HARTREE-FOCK METHOD
HELIUM
HYDROGEN
IONS
LITHIUM
NUMERICALS
ORBITS
PHYSICS
QUANTUM MECHANICS
SCATTERING
SELF-CONSISTENT FIELD