Electronic wave functions for atoms - II. Some aspects of the convergence of the configuration interaction expansion for the ground states of the He isoelectronic series
Por:
Bunge C.F.
Publicada:
1 ene 1970
Resumen:
Several specialized configuration interaction (CI) calculations for the ground states of the He isoelectronic series have been carried out with the purpose of defining successive orders of approximation to the wave function, so that reliable patterns of convergence can be investigated for the energy, some one-electron expectation values, and the wave function itself. We advocate the use of a sequence of wave functions to extrapolate expectation values and to find the extrapolation error = final error bound. As a direct consequence of this study, we show what the utmost limitations of CI expansions are for these systems and what is to be expected in similar situations (electron pairs in many-electron wave functions). Finally, a comparison is made between CI and interparticle coordinates wave functions. © 1970 Springer-Verlag.
Filiaciones:
Bunge C.F.:
Chemistry Department, Indiana University, Bloomington, 47401, Ind., United States