Potential Energy Curves of Hydrogen Halides HX(F, Cl, Br) with the <i>i</i>-DMFT Method
The information entropy based on the occupation numbers has been found to play a central role in a description of electron correlation within the density-matrix functional theory [<i>i</i>-DMFT, see <i>Phys. Rev. Lett.</i> <b>2022</b>, 128, 013001]. In this article, the <i>i</i>-DMFT method is applied to predict potential energy curves, equilibrium bond lengths, and harmonic vibrational frequencies for the hydrogen halides: HF, HCl, and HBr. The results are compared with other theoretical calculations and experimental spectroscopic data.
Authors
- Marinela Irimia
- Jian Wang (ORCID: https://orcid.org/0000-0002-4631-2363)
- Bing Yan (ORCID: https://orcid.org/0000-0003-0641-3087)
- Di Liu (ORCID: https://orcid.org/0000-0002-0235-5476)
Institutions
- Jilin University (CN)
- Huzhou Normal University (CN)
Publication Details
- Journal
- The Journal of Physical Chemistry A
- Published
- 2024-12-23
- DOI
- https://doi.org/10.1021/acs.jpca.4c08229
- Citations
- 3
- Primary Topic
- Advanced Chemical Physics Studies
- Type
- article
- Field-Weighted Citation Impact
- 1.01
Funders
- National Natural Science Foundation of China
- Natural Science Foundation of Zhejiang Province