화학공학소재연구정보센터
Chemical Physics Letters, Vol.317, No.3-5, 338-345, 2000
All-electron ab initio investigations of the three lowest-lying electronic states of the RuC molecule
The three lowest-lying electronic states of RuC, (1)Sigma(+), (3)Delta, and (1)Delta, have been investigated by performing all-electron ab initio multi-configuration self-consistent-field (CASSCF) and multi-reference configuration interaction (MRCI) calculations including relativistic corrections. The electronic ground state is derived as (1)Sigma(+) with the spectroscopic constants r(e) = 1.616 Angstrom and omega(e) = 1085 cm(-1). The lowest-lying excited state, (3)Delta, has r(e) = 1.632 Angstrom, omega(e) = 1063 cm(-1), and T-e = 912 cm(-1). These results are consistent with recent spectroscopic values. The chemical bonds in all three lowest-lying states are triple bonds composed of one sigma and two pi bonds.