Studies on spectroscopic constants for H2PO and D2PO free radicals
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.137750
Abstract: Abstract This work presents a systematic theoretical study on the calculation of the spectroscopic constants of H2PO and D2PO free radicals, computed with Density Functional Theory (DFT). Different functionals of B3LYP, CAM-B3LYP, CAM-B3LYP-D3(BJ), B3LYP-D3(BJ), and… read more here.
Keywords: free radicals; d2po free; h2po d2po; cam b3lyp ... See more keywords
Accurate ab initio calculations of spectroscopic constants and properties of BeLi
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Spectroscopy"
DOI: 10.1016/j.jms.2018.03.013
Abstract: Abstract We have calculated the spectroscopic constants and the molecular properties, for the ground-state (X 1 Σ + ) of BeLi+, such as dipole moment, quadrupole moment and dipole polarizability at different levels of correlation:… read more here.
Keywords: properties beli; initio calculations; calculations spectroscopic; accurate initio ... See more keywords
An innovative treatment of anharmonic and Morse potentials to determine the spectroscopic constants of diatomic molecules
Sign Up to like & getrecommendations! Published in 2024 at "Physica Scripta"
DOI: 10.1088/1402-4896/ad59db
Abstract: In this work, we develop an operational method to determine the explicit expressions of the spectroscopic constants ω e , ω e x e , ω e y e , and ω e z e… read more here.
Keywords: constants diatomic; spectroscopic constants; morse potentials; innovative treatment ... See more keywords