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The accuracy of rotational parameters obtained from high-level quantum-chemical calculations is discussed for molecules containing second-row atoms. The main focus is on computed rotational constants for which two statistical analyses have been carried out. A first benchmark study concerns sulfur-bearing species and involves 15 molecules (for a total of 74 isotopologues). By comparing 15 different computational approaches, all of them based on the coupled-cluster singles and doubles approach (CCSD) augmented by a perturbative treatment of triple excitations, CCSD(T), we have analyzed the effects on computed rotational constants due to ( i) extrapolation to the complete basis-set limit, ( ii) correlation of core electrons, and ( iii) vibrational corrections to rotational constants. To extend the analysis to other molecules containing second-row elements, as well as to understand the effect of higher excitations, a second benchmark study involving 11 molecules (for a total of 54 isotopologues) has been performed. Finally, the rotational parameters of seven sulfur-containing molecules of astrochemical interest (CCS, C 3 S, C 4 S, C 5 S, HCCS + , HC 4 S + , and HOCS + /HSCO + ) have been computed and compared to experimental data, when available, also addressing the direct comparison of simulated and experimental rotational spectra.

journal of chemical theory and computation

Accuracy of Rotational Parameters Predicted by High-Level Quantum-Chemical Calculations: Case Study of Sulfur-Containing Molecules of Astrochemical Interest