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.

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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

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article

Reduced Radial Electric Quadrupole Moment Function for Diatomic Molecules

V. S̆pirko
Journal of Chemical Theory and Computation
Atomic and Molecular Physics
article

Reduced Radial Electric Quadrupole Moment Function for Diatomic Molecules

V. S̆pirko
article en

Abstract

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.

Journal of Chemical Theory and ComputationVol. 20(24)
Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry (CZ)
Akademie Věd České Republiky, Ústav organické chemie a biochemie Akademie věd České republiky
Openalex Percentile: Top 79%
Atomic and Molecular Physics
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