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Quantum-chemical study of the properties of the excited states of organic molecules. III. Excited states of nitrous oxide (N2O), azoimide (HN3), and ketene (H2CCO)

O. Kyseľ and J. Danciger

Polymer Institute, Centre for Chemical Research, Slovak Academy of Sciences, CS-842 36 Bratislava

 

Abstract: Electronic transition energies were calcd. for N2O, HN3, and H2CCO in semiempirical CNDO/S, INDO, and MINDO/2 parametrizations. INDO results are closest to exptl. values. Spectroscopically parametrized CNDO/S and MINDO/2 methods strongly underestimate transition energies, although the order of transitions remains in principle correct. But the CNDO/S method is not able to differentiate states following e.g. from π → π* excitation of linear N2O.

Full paper in Portable Document Format: 383a289.pdf

 

Chemical Papers 38 (3) 289–294 (1984)

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