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Journal Articles Chemical Physics Letters Year : 2023

Vibrational transitions of H 2 Cl + : Potential energy surface and anharmonic computations

Abstract

A new three-dimensional potential energy surface of the electronic ground state of the chloronium ion, H2Cl+, based on the explicitly correlated coupled cluster method with a triple zeta basis set adapted to this method has been expanded in an analytical representation. This potential energy surface is later incorporated into our home-made Fortran code to compute variationally the vibrational levels, zero-point ground average structural parameters and the rotational constants of the chloronium ion and several isotopologues. Our results show a good agreement with experimental data and that our results will help to detect H2Cl+ isotopologues in the interstellar medium.
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hal-04267773 , version 1 (02-11-2023)

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Kokou Afansounoudji, Rabiou Issa, Komi Sodoga, David Lauvergnat. Vibrational transitions of H 2 Cl + : Potential energy surface and anharmonic computations. Chemical Physics Letters, 2023, 833, pp.140914. ⟨10.1016/j.cplett.2023.140914⟩. ⟨hal-04267773⟩
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