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Schlagwörter:
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Zusammenfassung:
MINDO/3 calculations are reported for the three lowest states (S0, S1 ,T1 )of methylene (CH2) and of the nitrenium ion (NH2+) and for the 3Σg−, 1Σg+, and 1Δg states of oxygen. The results for CH2 are in better agreement with experiment than those from the most detailed ab initio calculations so far reported. The calculated energies and geometries of all
three states of O2 also agree well with experiment, the results again comparing favorably with those of ab initio calculations.