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.
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页数：7
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