화학공학소재연구정보센터
Journal of Chemical Physics, Vol.103, No.16, 7025-7029, 1995
The Search for the Low-Lying States of the Silicon-Carbide Cluster Cation Si2C2+
Recent mass-spectroscopic experiments on the silicon carbide cluster cations have pointed out an urgent need for reliable structural and energetic information. For this reason the doublet potential energy surface of the disilicon dicarbon cation was investigated at several levels of theory, in order to locate low-lying minima. Three low-lying minima were found. The slightly distorted rhombic structure of the cation, ((2)A(g)) which is the ground state for the neutral cluster, is predicted to lie 25 kcal/mol higher than the linear isomer ((2) Pi(g)). An intermediate minimum corresponds to the distorted rhomboid structure ((2)A’) and lies 17 kcal/mol above the global minimum. The first two structures appear to correspond to those identified in the experiment and the theoretical difference between the ionization potentials of these two isomers agrees satisfactorily with that estimated by experimental methods. The best estimate of the individual ionization potential values are 0.5 eV lower than the lower limits of the experimental estimates.