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Zeitschrift für Physikalische Chemie

International journal of research in physical chemistry and chemical physics

Editor-in-Chief: Rademann, Klaus

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Volume 217, Issue 2


Fine Theoretical Spectroscopy Using SAC-CI General-R Method: Outer- and Inner-Valence Ionization Spectra of N2O and HN3

M. Ehara / S. Yasuda / H. Nakatsuji
Published Online: 2009-09-25 | DOI: https://doi.org/10.1524/zpch.


Fine theoretical spectroscopy for the outer- and inner-valence ionization spectra has been presented by using the SAC-CI (symmetry adapted cluster-configuration interaction) general-R method applied to N2O and HN3. The SAC-CI general-R method accurately simulated the experimental spectra and the detailed assignments of the satellite peaks were proposed. The continuous peaks IV of N2O observed by the dipole (e,2e) spectroscopy were finely reproduced. In particular, the low-lying satellites were calculated in good agreement with the experiment; two 2Π shake-up states at the foot of the C state, 2Σ and 2Π states for the peak I. For HN3, new interpretation was proposed for the outer-valence region, namely, peaks 3 ∼ 5 are composed of the mixture of the single-electron main peaks and the two-electron shake-up peaks. Inner-valence ionization spectrum of HN3 was theoretically predicted for which no experimental spectrum has been reported.

About the article

Published Online: 2009-09-25

Published in Print: 2003-02-01

Citation Information: Zeitschrift für Physikalische Chemie, Volume 217, Issue 2, Pages 161–176, ISSN (Online) 2196-7156, ISSN (Print) 0942-9352, DOI: https://doi.org/10.1524/zpch.

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