화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.107, No.38, 7650-7655, 2003
Theoretical investigation of the electronic states of calcium carbide, CaC
Using multireference methods and semiquantitative basis sets, we have computed nineteen potential energy curves and spectroscopic parameters of the calcium monocarbide system, CaC. For the much debated (3)Sigma(-) and (5)Sigma(-) states our calculations definitively show that the ground state is of (3)Sigma(-) symmetry with the a (5)Sigma(-) state lying 1500-2500 cm(-1) higher. For the X(3)Sigma(-) state our best estimates for the binding energy and equilibrium bond length are 51 kcal/mol and 2.33 Angstrom, respectively. All states are strongly ionic with a charge transfer of 0.5 to 0.7 e(-) from Ca to C.