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The ZnO2+ dication in the gas phase
- 1.0388829 - ÚFCH JH 2014 RIV NL eng J - Journal Article
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
Institutional support: RVO:61388955
Keywords : CONFIGURATION-INTERACTION CALCULATIONS * LYING ELECTRONIC STATES * PHOTOELECTRON-SPECTROSCOPY
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.991, year: 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.
Permanent Link: http://hdl.handle.net/11104/0217734
Number of the records: 1