ACCURATE ABINITIO SPECTROSCOPIC AND THERMODYNAMIC PROPERTIES FOR THE SIC MOLECULE

The spectroscopic properties of the three lowest-lying states X 3Π, A 3Σ-, and a 1Σ + 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. © 1990 American Institute of Physics.