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)

Wednesday, May 22, 2024

IMPACT FACTOR 2021
2.146
SCImago Journal Rank 2021
0.365
SEARCH
Advanced
VOLUMES
European Symposium on Analytical Spectrometry ESAS 2022
© 2024 Chemical Papers