Reduced Radial Curves of Diatomic Molecules

0577432 - ÚOCHB 2024 RIV US eng J - Článek v odborném periodiku
Špirko, Vladimír
Reduced Radial Curves of Diatomic Molecules.
Journal of Chemical Theory and Computation. Roč. 19, č. 20 (2023), s. 7324-7332. ISSN 1549-9618. E-ISSN 1549-9626
Institucionální podpora: RVO:61388963
Klíčová slova: potential-energy curve * dipole-moment function * transition-probabilities
Obor OECD: Physical chemistry
Impakt faktor: 5.5, rok: 2022
Způsob publikování: Open access
https://doi.org/10.1021/acs.jctc.3c00622

The prospect of using the concept of a universal reduced potential energy curve (RPC) for a broader class of radial molecular functions is explored by performing appropriate model calculations for the electric dipole moment functions of the hydrogen halides HF, HCl, and HBr. The reduced radial functions of the model systems, constructed from their best available theoretical approximants, coincide so closely that they can be used as few-parameter universal representations of functions available in the literature. Given the mathematical nature of the problem addressed here, the results are not limited to the functions studied but can be applied equally well to all radial molecular functions that have similar shapes, such as electric quadrupole moment and dipole polarizability functions.
Trvalý link: https://hdl.handle.net/11104/0346570