An a b i n i t i o investigation of the spectroscopic properties of BCl, CS, CCl+, BF, CO, CF+, N2, CN−, and NO+

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Abstract
Spectroscopic properties have been calculated for the diatomics BCl, CS, CCl+, BF, CO, CF+, N2, CN−, and NO+ by Mo/ller–Plesset many‐body perturbation theory through MP4SDQ (fourth order with single, double, and quadruple substitutions). Very good agreement of both rotational and vibrational constant predictions with experiment was found at the MP4SDQ level of theory with the extended basis sets used (66 CGTO’s). CI dipole moments, which appear to be accurate to at least 0.1 D, and electric field gradients, which yield eq0Q values accurate to within 1–2 MHz, were obtained.