Reduced Radial Electric Quadrupole Moment Function for Diatomic Molecules
The prospect of constructing global electric quadrupole moment functions (EQMFs) of diatomic molecules by morphing their theoretical approximants within the framework of the reduced radial curve (RRC) approach is explored by performing model calculations for the ground electronic states of H<sub>2</sub> and HF. The reduced quadrupole moment curves probed, constructed for a set of differently accurate theoretical EQMFs, coincide with their best many-parameter analytic counterparts so closely that they can be used as their accurate few-parameter representations. No other such functional representation is available in the literature.
Authors
- V. S̆pirko (ORCID: https://orcid.org/0000-0001-8928-4406)
Institutions
- Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry (CZ)
Publication Details
- Journal
- Journal of Chemical Theory and Computation
- Published
- 2024-12-11
- DOI
- https://doi.org/10.1021/acs.jctc.4c01410
- Primary Topic
- Atomic and Molecular Physics
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Akademie Věd České Republiky
- Ústav organické chemie a biochemie Akademie věd České republiky