Theoretical calculation of the electronic structure of ZnO molecule

Frontiers in Theoretical and Applied Physics/UAE 2017

El-Kork, N.^1 ; Mahmoud, S.^2 ; Bechelani, M.^2 ; Miele, P.^2 ; Korek, M.^3

Khalifa University, P.O. Box 57, Abu-Dhabi, United Arab Emirates^1

Institut Européen des Membranes, UMR 5635 ENSCM UM2 CNRS, Université Montpellier, 2, Place Eugne Bataillon, Montpellier

34095, France^2

Faculty of Science, Beirut Arab University, P.O. Box 11-5020, Lebanon^3

关键词: Complete active space self consistent fields;    Internuclear distances;    Minimum energy;    Multi reference configuration interactions;    Potential energy curves;    Rotational constants;    Theoretical calculations;    Transition dipole moments;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/869/1/012012/pdf
DOI  :  10.1088/1742-6596/869/1/012012

来源: IOP

【 摘 要 】

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.