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 H2 and HF...

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Veröffentlicht in:	Journal of chemical theory and computation 2024-12, Vol.20 (24), p.11005-11012
1. Verfasser:	Špirko, Vladimír
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Sprache:	eng
Schlagworte:	Spectroscopy and Excited States
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description	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 H2 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.
doi_str_mv	10.1021/acs.jctc.4c01410
format	Article
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title	Reduced Radial Electric Quadrupole Moment Function for Diatomic Molecules
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