Analytical Dirac-Hartree-Fock-Slater screening function for atoms (Z=1-92)


Autoria(s): Salvat Gavaldà, Francesc; Martínez, J. D.; Mayol Sánchez, Ricardo; Parellada Sabata, Juan
Contribuinte(s)

Universitat de Barcelona

Resumo

An analytical approximation, depending on five parameters, for the atomic screening function is proposed. The corresponding electrostatic potential takes a simple analytical form (superposition of three Yukawa potentials) well suited to most practical applications. Parameters in the screening function, determined by an analytical fitting procedure to Dirac-Hartree-Fock-Slater (DHFS) self-consistent data, are given for Z=1¿92. The reliability of this analytical approach is demonstrated by showing that (a) Born cross sections for elastic scattering of fast charged particles by the present analytical field and by the DHFS field practically coincide and (b) one-electron binding energies computed from the independent-particle model with our analytical field (corrected for exchange and electrostatic self-interaction) agree closely with the DHFS energy eigenvalues.

Identificador

http://hdl.handle.net/2445/9406

Idioma(s)

eng

Publicador

The American Physical Society

Direitos

(c) The American Physical Society, 1987

info:eu-repo/semantics/openAccess

Palavras-Chave #Estructura electrònica #Àtoms #Fisicoquímica #Electronic structure #Atomic interactions
Tipo

info:eu-repo/semantics/article