Abstract
The lowest potential energy curves, for the electronic states of the molecule ZnO in the representation 2s+1 Λ (+/−) have been performed via Complete Active Space Self Consistent Field (CASSCF) using the Multireference Configuration Interaction (MRCI) method with Davidson correction (+Q). An excitation and de-excitation model has been proposed, in analogy to the emission of ZnO nanoparticles. In addition, the minimum energy level with respect to the ground state, Te, the internuclear distance at equilibrium, Re, the rotational constant, Be, the vibrational frequency, ωe, and the static and transition dipole moment, μ, have been investigated for some electronic states. Thirteen new electronic states have been studied here for the first time.
Highlights
Metal oxides are characterized by their use in a large versatility of areas, such as enzyme mimetics [1], pharmacology [2,3], fuel additives [4], sensors [5], solar cells [6,7,8], and antibacterial agents [9]
Quantum dots have been used to understand the origin of the emission bands, in one of the studies for example, the green band was attributed to the excitation of electrons from the conduction band to a deep trap, while the UV emission was attributed to the excitation of electrons from a shallow donor to the valence band [13]
In terms of molecular states, the valence band would correspond to a HOMO state while the conduction band, a LUMO one
Summary
To cite this version: Nayla El-Kork, Salman Mahmoud, Mikhael Bechelany, Philippe Miele, Mahmoud Korek. Theoretical calculation of the electronic structure of ZnO molecule. Journal of Physics: Conference Series, IOP Publishing, 2017, Frontiers in Theoretical and Applied Physics/UAE 2017 (FTAPS 2017) 22–25 February 2017, American University of Sharjah (AUS), UAE, 869, pp.12012. HAL is a multi-disciplinary open access archive for the deposit and dissemination of scientific research documents, whether they are published or not. The documents may come from teaching and research institutions in France or abroad, or from public or private research centers. L’archive ouverte pluridisciplinaire HAL, est destinée au dépôt et à la diffusion de documents scientifiques de niveau recherche, publiés ou non, émanant des établissements d’enseignement et de recherche français ou étrangers, des laboratoires publics ou privés
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