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Calculation of the intermolecular potential energy surfaces of \({\mathbf{H}\mathbf{e}\mathbf{H}}_{3}^{+}\) by means of ab initio methods

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Abstract

The potential energy surface (PES) of a \({\text{HeH}}_{3}^{ + }\) system for different orientations of monomers is calculated with the CCSD(T) method. The interaction energies obtained through aug-cc-pVDZ and aug-cc-pVTZ basis sets are extrapolated to a complete basis set limit using an extrapolated scheme. The study of the effects of different basis sets shows that the basis set used in this research is efficient in terms of accuracy and the time needed to perform calculations. To improve the quality of PES, fitting curves and the counterpoise correction method are used to determine the basis set superposition error for all the calculations. Finally, a three-dimensional plot of the intermolecular potential energy surface is drawn along with its contour plot of the potential intermolecular interaction. The second virial coefficient is also determined over a wide range of temperature for the He \({\text{H}}_{3}^{ + }\) system.

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Acknowledgements

We gratefully acknowledge Yazd University Research Council for its financial support. Habib Janipour also thanks the school of graduate studies at Yazd University for the award of a Ph.D. scholarship.

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  1. Department of Chemistry, Yazd University, P.O. Box 89195-741, Yazd, Iran

    Habib Janipour, Mohammad R. Noorbala & Mansoor Namazian

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  1. Habib Janipour
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Correspondence to Mohammad R. Noorbala.

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Janipour, H., Noorbala, M.R. & Namazian, M. Calculation of the intermolecular potential energy surfaces of \({\mathbf{H}\mathbf{e}\mathbf{H}}_{3}^{+}\) by means of ab initio methods. Theor Chem Acc 141, 45 (2022). https://doi.org/10.1007/s00214-022-02905-6

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