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

Journal of Chemical Theory and Computation
Silvia AlessandriniCristina Puzzarini

Abstract

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, C3S, C4S, C5S, HCCS+, HC4S+, and HOCS+/HSCO+) have been computed and compared to experimental data, when available, ...Continue Reading

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Jul 26, 2017·Journal of Chemical Theory and Computation·Daniele LicariVincenzo Barone

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Citations

Mar 13, 2020·Physical Chemistry Chemical Physics : PCCP·Cristina Puzzarini, Vincenzo Barone
Jun 26, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Carmen BaianoVincenzo Barone
Mar 24, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Cristina PuzzariniVincenzo Barone
Dec 10, 2020·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Mason B GardnerTimothy J Lee
Jul 25, 2020·The Journal of Physical Chemistry. a·Henrique B A CerqueiraAlexandre B Rocha

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