화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.105, No.4, 755-759, 2001
Theoretical investigation of scandium carbide, ScC
The electronic structure of the diatomic carbide ScC has been investigated by ab initio multireference methods in conjunction with large basis sets. The ground state has been determined to be of (2)Pi symmetry with D-e = 65.5 kcal/mol and R-e = 1.988 Angstrom. Eight more states have been examined within an energy range of about 1 eV, with the first excited state ((4)Pi) being 1.2 kcal/mol higher.