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Ab Initio Potential Energy Surfaces and Vibrational Spectra of Thioformaldehyde

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Abstract

The potential energy surfaces (PESs) and vibrational spectra of thioformaldehyde (H2CS) in the high energy region have been calculated using ab initio calculations. The harmonic frequencies of H2CS were first calculated at the CCSD(T)-F12a/cc-pVTZ-F12 level and the potential was represented by a multimode expansion to obtain one-dimensional (1D) and two-dimensional (2D) PESs expanded along the normal coordinates. Anharmonic vibration frequencies of H2CS in the high energy region were calculated using the vibrational multi-reference configuration interaction (VMRCI) method which is applicable to systems with strong anharmonic resonances and high lying vibrational states (overtones or combination bands), the results obtained not only correctly reproduce the mixing of the vibrational bands between the overtones and the combination bands of H2CS due to the coupling of ν4 and ν6, but also verify the reliability of the PESs. The infrared (IR) spectra and Raman spectra of the molecular vibrations are plotted, and intensity borrowing due to resonance is observed in the IR spectra, while the stretching of the C–H bond has a relatively large effect on the Raman intensity. These data provide a reference for laboratory characterization and interstellar observations.

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Funding

This work was supported by the National Natural Science Foundation of China, (grant no. 22103061) and the Natural Science Foundation of Shaanxi Province (grant no. 2022JQ-569).

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Authors and Affiliations

  1. School of Science, Xi’an University of Posts and Telecommunications, 710121, Xi’an, China

    Tian Guo, Jiangang Xu, Linna Li, Zhanli Cao & Yunguang Zhang

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Guo, T., Xu, J., Li, L. et al. Ab Initio Potential Energy Surfaces and Vibrational Spectra of Thioformaldehyde. Russ. J. Phys. Chem. 97, 1953–1963 (2023). https://doi.org/10.1134/S0036024423090248

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