Vibrational transitions of H2Cl+: Potential energy surface and anharmonic computations

被引：2

作者：

Afansounoudji, Kokou M. Robert ^{[1
,2
]}

Issa, Rabiou ^{[1
]}

Sodoga, Komi ^{[1
]}

Lauvergnat, David ^{[2
]}

机构：

[1] Univ Lome, Dept Phys, Lab Phys Mat & Composants Semicond, Bd Eyadema,01BP1515, Lome, Togo

[2] Univ Paris Saclay, Inst Chim Phys, CNRS, UMR8000, F-91405 Orsay, France

来源：

CHEMICAL PHYSICS LETTERS | 2023年 / 833卷

关键词：

H2Cl+; Chloronium; Anharmonic calculation; Potential energy surface; LARGE-AMPLITUDE VIBRATIONS; LASER SPECTROSCOPY; HYDROGEN-CHLORIDE; FREQUENCIES; SPECTRUM; SYSTEMS; TERMS; HCL;

D O I：

10.1016/j.cplett.2023.140914

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页数：7

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