LCAO-MO-SCF calculations using Gaussian basis functions. X. AlLi-SCF results and implications for choosing configurations for configuration interaction calculations
Ab initio LCAO-MO-SCF calculations have been performed for the lowest 1Σ+ state of AlLi. The results give a potential curve indicative of a chemically bound species but with the ESCF minimum lying slightly above the sum of the comparable SCF energies of the separated atoms. Analysis of the probable...
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| Veröffentlicht in: | The Journal of chemical physics 1973-02, Vol.58 (4), p.1680-1688 |
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| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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