Title :
Electronic structure calculation of the nanodiatomic molecule ScO
Author :
Srour, Juliana ; El-Kork, Nayla ; Korek, Mahmoud
Author_Institution :
Fac. of Sci., Beirut Arab Univ., Beirut, Lebanon
Abstract :
The potential energies curves have been calculated for the lowest electronic states of the molecule ScO via CASSCF. Multireference CI calculations were performed. The harmonic frequency ωe, the internuclear distance Re and the electronic energy with respect to the ground state Te have been calculated. Ten electronic states have been studied here for the first time. The comparison of the investigated values with the theoretical and experimental results available in the literature shows a very good agreement.
Keywords :
SCF calculations; bond lengths; configuration interactions; ground states; molecular configurations; potential energy surfaces; scandium compounds; CASSCF; ScO; electronic energy; electronic structure calculation; ground state; harmonic frequency; internuclear distance; low electronic state; multireference CI calculation; nanodiatomic molecule; potential energies curve calculation; Chemistry; Educational institutions; Metals; Nanoparticles; Potential energy; Stationary state; Surface treatment;
Conference_Titel :
Nanotechnology (IEEE-NANO), 2014 IEEE 14th International Conference on
Conference_Location :
Toronto, ON
DOI :
10.1109/NANO.2014.6968024
