Theoretical Investigations on CaO Ions: Vibronic States and Photoelectron Spectroscopy

Abstract : The low-lying electronic states, X2Pi and A2Sigma+ of CaO+, X2Sigma+ and A2Pi of CaO-, have been determined at the MRCI+Q level of theory with the aug-cc-pV5Z(O) and cc-pCV5Z(Ca) basis sets. The two states of CaO+ are close within less than 0.1 eV and coupled via spin-orbit effect. The X2Sigma+ and A2Pi states of CaO- are energetically separated by less than 1 eV such that the first excited state is close to the electronic ground state of neutral CaO and unstable with respect to electron detachment. Using the potential energy curves and the spin-orbit coupling terms, the vibronic energy levels of these ions have been determined. The ionization energy and the electron affinity of CaO are calculated at 6.79 eV and 0.79 eV, respectively. The photoelectron spectra of CaO- and CaO have also been simulated.
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Submitted on : Monday, October 21, 2013 - 6:09:03 PM
Last modification on : Thursday, July 18, 2019 - 4:36:06 PM

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H. Khalil, Frédéric Le Quéré, Céline Léonard, V. Brites. Theoretical Investigations on CaO Ions: Vibronic States and Photoelectron Spectroscopy. Journal of Physical Chemistry A, American Chemical Society, 2013, 117 (--), pp.11254-11260. ⟨10.1021/jp407811c⟩. ⟨hal-00875353⟩

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