화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.107, No.31, 6062-6072, 2003
Ab initio study of the ground and excited states of zinc carbide, ZnC
The experimentally unknown molecule ZnC has been studied using multireference methods in conjunction with quantitative basis sets. Full potential energy curves have been constructed for the ground (X(3)Sigma(-)) state and 29 excited states, focusing mainly on dissociation energies and bonding mechanisms. The X(3)Sigma(-) state of ZnC has a binding energy of 26.1 kcal/mol at the internally contracted multireference- (valence) configuration interaction level of theory (MRCI), whereas this value reduces to 23.3 kcal/mol upon including core-valence correlation effects (3d(10) of Zn) plus one-electron Douglas-Kroll relativistic corrections.