Potential energy curve of 1Σ+ Li+/He |
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Authors: | PC Hariharan V Staemmler |
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Institution: | Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-4630 Bochum-Querenburg, FRG |
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Abstract: | The potential energy curve of the system Li+/He has been determined with moderately large basis sets for 0.5 ? r ? 10.0 a0 both at the SCF level and including correlation. The present SCF results predict a deeper well (?0.00248 au) at a smaller r(3.66 a0) compared with earlier calculations. Correlation deepens the well further (?0.00274 au), but pulls it inward slightly (3.63 a0). In the repulsive part the calculated curve lies above the experimental one, especially at shorter distances. A similar behavior has been noted in the systems Li+/H2, Li+/CO and Li+/N2, suggesting that the experimental determinations may underestimate the interaction in this region by 10–20%. |
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