INVESTIGADORES
MITNIK Dario Marcelo
artículos
Título:
Simple correlated wavefunctions for the K-shell electrons of neutral atoms
Autor/es:
MITNIK, D. M.; MIRAGLIA, J. E.
Revista:
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS
Editorial:
IOP
Referencias:
Lugar: Bristol, London; Año: 2005 vol. 38 p. 3325 - 3338
ISSN:
0953-4075
Resumen:
Simple correlated wavefunctions considering two K-shell active electrons
of neutral atoms from He to Xe are presented in this paper, describing a
variational method subject to a local Hartree potential representing the
presence of outer shell electrons. Three kinds of electron electron
correlation functions have been studied with rigorous observation of the
exact behaviour of the wavefunctions at the electron electron and
electron nucleus coalescence points (Kato cusp conditions). Global
properties, such as the energies and virial coefficients, as well as
local properties, such as spatial mean values, together with scaling
laws with the nuclear charge for the variational parameters, are also
analysed. We calculated the expansion of the functions in terms of
bipolar spherical harmonics. Finally, comparisons are made with a more
rigorous, fully quantal close-coupling method, which also includes the
same Hartree potential for the outer electrons.