Reduced Radial Electric Quadrupole Moment Function\nfor Diatomic Molecules
The prospect of constructing\nglobal electric quadrupole moment\nfunctions (EQMFs) of diatomic molecules by morphing their theoretical\napproximants within the framework of the reduced radial curve (RRC)\napproach is explored by performing model calculations for the ground\nelectronic states of H<sub>2</sub> and HF. The reduced quadrupole\nmoment curves probed, constructed for a set of differently accurate\ntheoretical EQMFs, coincide with their best many-parameter analytic\ncounterparts so closely that they can be used as their accurate few-parameter\nrepresentations. No other such functional representation is available\nin the literature.
Publication Details
- Journal
- Figshare
- Published
- 2024-12-11
- DOI
- https://doi.org/10.1021/acs.jctc.4c01410.s001
- Primary Topic
- Advanced Chemical Physics Studies
- Type
- article
- Field-Weighted Citation Impact
- 0.00