IAFE 05512
INSTITUTO DE ASTRONOMIA Y FISICA DEL ESPACIO
Unidad Ejecutora - UE
artículos
Título:
Hylleraas-like functions with the correct cusp conditions: K-shell electrons for the neutral atoms
Autor/es:
K.V. RODRIGUEZ, G. GASANEO, D.M. MITNIK, J.E. MIRAGLIA
Revista:
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA
Editorial:
Elsevier
Referencias:
Lugar: Amsterdam, Holanda; Año: 2006
ISSN:
0368-2048
Resumen:
We present simple correlated wavefunctions for the two K-shell
electrons of neutral atoms.
A variational method was chosen to calculate the mean energy
of the ground state, in which the electrons are subject
to a local Hartree potential representing the presence
of the outer shell electrons.
The functions are constructed in terms of exponential
and power series, where special care has been taken order
to fulfill the exact behavior 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, are also analyzed.
