The ZnO2+ dication in the gas phase

0388829 - ÚFCH JH 2014 RIV NL eng J - Článek v odborném periodiku
Fišer, J. - Polák, Rudolf
The ZnO2+ dication in the gas phase.
Chemical Physics Letters. Roč. 558, FEB 2013 (2013), s. 8-14. ISSN 0009-2614. E-ISSN 1873-4448
Institucionální podpora: RVO:61388955
Klíčová slova: CONFIGURATION-INTERACTION CALCULATIONS * LYING ELECTRONIC STATES * PHOTOELECTRON-SPECTROSCOPY
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 1.991, rok: 2013

Our high-level ab initio calculations show that the ZnO2+ electronic ground state of 3Σ− symmetry is metastable with a bond length of 2.066 Å, an effective dissociation energy of 1.42 eV, and a double ionization energy of ZnO of 26.61 eV. Spectroscopic constants, adiabatic excitation energies, tunneling and spin–orbit induced predissociation lifetimes for the vibrational levels in the low-lying electronic states of ZnO2+ were determined and the metastability of the dication was discussed. For the lower electronic states of ZnOn+ (n = 0, 1, 2) species, the spectroscopic characteristics of the Λ–S states were calculated and the double ionization spectrum of ZnO was simulated.
Trvalý link: http://hdl.handle.net/11104/0217734