Theoretical spectroscopy of O 1s and N 1s excited states of N2O

M. Ehara, T. Horikawa, R. Fukuda, H. Nakatsuji, T. Tanaka, M. Hoshino, H. Tanaka, K. Ueda

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Abstract

The O 1s and N 1s excited states of N2O (nitrous oxide, N t-Nc-O) have been investigated by the symmetry-adapted cluster-configuration interaction (SAC-CI) method. Our approach in this series of works using high-resolution angle-resolved ion-yield (ARIY) spectroscopy and the SAC-CI method is reviewed for the O 1s excited states of N2O. The vibrational structure observed by ARIY spectroscopy was interpreted by two-dimensional ab initio potential energy surfaces (2D PESs). The valence-Rydberg coupling was analyzed by the electronic part of the second moment, 〈r2〉. The thermal effect in the core-electron excitation spectrum was examined by the PES calculations in the bending coordinate. The 2D PESs of the Nt and Nc excited states have also been calculated by the SAC-CI method and are discussed in detail.

Original languageEnglish
Article number012024
JournalJournal of Physics: Conference Series
Volume288
Issue number1
DOIs
Publication statusPublished - 2011

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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    Ehara, M., Horikawa, T., Fukuda, R., Nakatsuji, H., Tanaka, T., Hoshino, M., Tanaka, H., & Ueda, K. (2011). Theoretical spectroscopy of O 1s and N 1s excited states of N2O. Journal of Physics: Conference Series, 288(1), [012024]. https://doi.org/10.1088/1742-6596/288/1/012024