Accurate a b i n i t i o spectroscopic and thermodynamic properties for the SiC molecule

The spectroscopic properties of the three lowest-lying states X 3Π, A 3∑−, and a 1∑+ of SiC have been computed accurately using augmented coupled cluster methods and different basis sets. Partition functions have been set up, accounting for anharmonicity, rotation–vibration coupling, centrifugal distortion, and isotope effects. Thermodynamic properties are tabulated in JANAF style from 100 to 6000 K. A critical analysis of the effects of the various contributions is made, as well as an error analysis.