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CORRELATED ORBITALS FOR HELIUM-LIKE $SYSTEMS^{*}$

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/7741

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Title: CORRELATED ORBITALS FOR HELIUM-LIKE $SYSTEMS^{*}$
Creators: Roothaan, C. C. J.; Weiss, A.
Issue Date: 1958
Abstract: “Trial wave functions of the form $\phi({r}_{1})\phi({r}_{2})\chi({r}_{12})$ and $[\phi({r}_{1})\psi({r}_{2})+\phi({r}_{1})\psi({r}_{2})\chi({r}_{12})]$ have been used to represent the wave functions of the isoelectronic helium scries. The functions $\phi$ and $\psi$ are taken in the forme ${e}^{-\zeta{r}}\Sigma_{\lambda}{a}_{\lambda}{r}^\lambda$ and $\chi$ in the form $\Sigma_{\lambda}{c}_{\lambda}{r}_{12}^\lambda;\zeta, {a}_{\lambda}$ and ${c}_{l}ambda$ were determined by minimizing the energy. Preliminary results indicate that about five terms for each expansion is equivalent to a full variational calculation of $\phi , \psi$ and $\chi$. For helium, the best closed-shell wave function accounts for 02%, and the best open-shell wave function for 98.6% of the correlation energy.”
URI: http://hdl.handle.net/1811/7741
Other Identifiers: 1958-H-01
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