Can Coulomb Sturmians Be Used as a Basis for N-Electron Molecular Calculations?
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A method is proposed for using isoenergetic configurations formed from many-center Coulomb Sturmians as
a basis for calculations on N-electron molecules. Such configurations are solutions to an approximate N-electron
Schrödinger equation with a weighted potential, and they are thus closely analogous to the Goscinskian
configurations that we have used previously to study atomic spectra. We show that when the method is applied
to diatomic molecules, all of the relevant integrals are pure functions of the parameter s=kR, and therefore
they can be evaluated once and for all and stored.
| Original language | English |
|---|---|
| Journal | Journal of Physical Chemistry A |
| Volume | 113 |
| Issue number | 52 |
| Pages (from-to) | 14565–14572 |
| Number of pages | 8 |
| ISSN | 1089-5639 |
| DOIs | |
| Publication status | Published - 6 Oct 2009 |
ID: 15433267