Open AccessDipole Moment and Electronic Structure Calculations of the Electronic States of the Molecule SiC below 97000cm-1
Author(s) -
Karam Hamdan,
Ghassan Younes,
Mahmoud Korek
Publication year - 2016
Publication title -
modern applied science
Language(s) - English
Resource type - Journals
eISSN - 1913-1852
pISSN - 1913-1844
DOI - 10.5539/mas.v10n11p192
Subject(s) - dipole , atomic physics , multireference configuration interaction , electronic structure , excited state , singlet state , ab initio , ab initio quantum chemistry methods , moment (physics) , physics , molecule , configuration interaction , condensed matter physics , quantum mechanics
Beside its importance in the astrophysics, the silicon carbide has a great importance in the industry of semiconductors and ceramics. Because of the absence of theoretical data, extensive ab initio calculations of dipole moment and higher excited electronic state have been done for this molecule. These calculations have been performed by using the Complete Active Space Self Consistent Field (CASSCF) with Multireference Configuration Interaction MRCI+Q (singly and doubly excitation with Davidson corrections). The potential energy and the dipole moment curves for the 47 low-lying singlet, triplet and quintet electronic states in the representation 2s+1Λ(+/-) of the molecule SiC have been calculated. The harmonic frequency we, the internuclear distance Re, the electronic energy with respect to the ground state Te, the rotational constants Be and the permanent dipole moment have been obtained for these electronic states. The comparison between the values of the present work and those available in the literature, for several electronic states, shows a good agreement. In the present work thirteen new electronic states have been investigated here for the first time. These new results may leads to more investigation of new experimental works on this molecule.