Work

Reduced Radial Electric Quadrupole Moment Function for Diatomic Molecules

Year: 2024

Type: article

Abstract: High Resolution Image Download MS PowerPoint Slide 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 2 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.

Source: Journal of Chemical Theory and Computation

DOI: 10.1021/acs.jctc.4c01410

Author: Vladimír Špirko

Institutions: Czech Academy of Sciences, Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,500

Funders: Akademie Věd České Republiky, Ústav organické chemie a biochemie Akademie věd České republiky