Vibronic effects on the low-lying electronic excitations in CO2 induced by electron impact

Noboru Watanabe, Tsukasa Hirayama, Daisuke Suzuki, Masahiko Takahashi

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25 Citations (Scopus)


We report an angle-resolved electron energy loss spectroscopy (EELS) study on the valence-shell electronic excitations of CO2. Experimentally, momentum-transfer-dependent generalized oscillator strengths (GOSs) or GOS profiles for low-lying electronic excitations have been derived from EELS spectra measured at incident electron energy of 3 keV. Theoretically, we have calculated GOS profiles using wave functions at the equation-of-motion coupled-cluster singles and doubles level. In the calculation, vibronic effects are taken into account by evaluating the electronic transition amplitudes along the individual normal coordinates. The calculation satisfactorily reproduces the experiment for the 1Πg and 1Δ u transitions and reveals prominent roles of strong coupling between the associated mixed-Rydberg-valence and valence excited states through the bending vibration of CO2. Vibronic effects on GOS profiles have also been examined for the 1Σu+, 1Πu, and 21Πg transitions.

Original languageEnglish
Article number184311
JournalJournal of Chemical Physics
Issue number18
Publication statusPublished - 2013 May 14


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