Scaling of Rotational Constants
This manuscript introduces the concept of scaling factors for rotational constants. These factors are designed to bring computed equilibrium rotational constants closer to experimentally fitted ground-state-averaged rotational constants. The parameterization of the scaling factors was performed for several levels of theory, namely DF-D<i>n</i>/def2-<i>m</i>VP (DF=B3LYP,PBE0, n=3(BJ),4, m=S,TZ), PBEh-3c, and r2SCAN-3c. The obtained scaling factors systematically improved the consistency between the theoretical and experimental rotational constants.
Authors
- Freya Berggötz
- Melanie Schnell (ORCID: https://orcid.org/0000-0001-7801-7134)
- Eva Gougoula (ORCID: https://orcid.org/0000-0002-2037-1314)
- Christina M. Tonauer (ORCID: https://orcid.org/0000-0001-6859-5344)
- Wenhao Sun (ORCID: https://orcid.org/0000-0002-2221-0362)
- Denis S. Tikhonov (ORCID: https://orcid.org/0000-0003-3167-3104)
- Fan Xie (ORCID: https://orcid.org/0000-0002-0353-2059)
- Himanshi Singh (ORCID: https://orcid.org/0000-0001-8862-697X)
- Jun Li (ORCID: https://orcid.org/0000-0003-1613-9448)
- Colin J. Sueyoshi
- Maria Khon
Institutions
- Universität Hamburg (DE)
- Amherst College (US)
- Deutsches Elektronen-Synchrotron DESY (DE)
- Christian-Albrechts-Universität zu Kiel (DE)
Publication Details
- Journal
- Molecules
- Published
- 2024-12-12
- DOI
- https://doi.org/10.3390/molecules29245874
- Citations
- 2
- Primary Topic
- Atmospheric Ozone and Climate
- Type
- article
- Field-Weighted Citation Impact
- 0.75
Funders
- Deutsches Elektronen-Synchrotron