화학공학소재연구정보센터
Chemical Physics Letters, Vol.468, No.4-6, 124-128, 2009
Electronic states of SiC-: A theoretical study
Multireference singles and doubles configuration interaction calculations are performed to study the electronic structure and spectroscopic properties of SiC. Potential energy curves and spectroscopic parameters of 21 low-lying doublets, quartets, and sextets within 6 eV are determined. Two strong transitions, C-2 Pi-X-2 Sigma(+) and D-2 Pi-X-2 Sigma(+) with band origins around 22300 and 23550 cm (1), respectively are predicted for the first time. The partial radiative lifetimes for these transitions are estimated. Dipole moments of some of the low-lying states are calculated by keeping the origin at the center of mass. The vertical and adiabatic electron affinities of SiC are also reported. (C) 2008 Elsevier B. V. All rights reserved.