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Spectroscopic constants and anharmonic force field of dithioformic acid and its isomers: a theoretical study

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Abstract

The potential astronomical interest dithioformic acid (trans-HC(= S)SH) exists five isomers and has received considerable attention of astronomical observation in recent years. The different positions of H atoms of five isomers lead to diverse point groups, dipole moments, and spectroscopic constants. The anharmonic force field and spectroscopic constants of them are calculated using CCSD(T) and B3LYP employing correlation consistent basis sets. Molecular structures, dipole moments, rotational constants, and fundamental frequencies of trans-HC(= S)SH are compared with the available experimental data. The B3LYP/Gen = 5 and CCSD(T)/Gen = Q results can reproduce them well. Molecular structures, dipole moments, relative energies, spectroscopic constants of cis-HC(= S)SH, and dithiohydroxy carbene (DTHC) are also calculated. The new data obtained in this study are expected to guide the future high resolution experimental work and to assist astronomical search for CH2S2.

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Data availability

The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.

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Funding

This work was supported by the National Natural Science Foundation of China (Grant No.11474142), the Natural Science Foundation of Inner Mongolia (Inner Mongolia Natural Science Foundation, Grant No. 2020MS01023), and the Natural Science Foundation of Shandong Province (Grant No. ZR2020MA079).

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Authors and Affiliations

  1. Department of Physics, Baotou Teacher’s College, Baotou, 014030, China

    Weixiu Pang & Yunbin Sun

  2. School of Physics and Optoelectronics Engineering, Ludong University, Yantai, 264025, China

    Xiaomin Song & Meishan Wang

  3. School of Integrated Circuits, Ludong University, Yantai, 264025, China

    Meishan Wang

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  1. Weixiu Pang
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  2. Xiaomin Song
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Contributions

Weixiu Pang: writing—original draft; methodology, data curation. Xiaomin Song: formal analysis; writing—review and editing. Yunbin Sun: software, writing—review and editing. Meishan Wang: supervision; writing—review and editing; project administration.

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Correspondence to Meishan Wang.

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Pang, W., Song, X., Sun, Y. et al. Spectroscopic constants and anharmonic force field of dithioformic acid and its isomers: a theoretical study. J Mol Model 28, 173 (2022). https://doi.org/10.1007/s00894-022-05166-z

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