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M. Ehara, S. Yasuda, H. Nakatsuji

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

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 I∼V 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.

Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0942-9352
Volume: 217, 02/2003
Pages: 161

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