ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

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)