Potential energy curve and spectroscopic parameters of multi-charged LiF molecule

In the study of the special properties of molecules, diatomic molecules are vital. Three quantum mechanics methods were used to calculate the optimised structure and total electronic energy of the LiF molecule; namely, the Hartree–Fock (HF), density functional theory (DFT), and coupled cluster singl...

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Bibliographic Details
Published inCanadian journal of physics Vol. 95; no. 11; pp. 1122 - 1126
Main Author Abdullah, Hewa Y
Format Journal Article
LanguageEnglish
Published Ottawa NRC Research Press 01.11.2017
Canadian Science Publishing NRC Research Press
Subjects
constante spectroscopique
courbe d’énergie potentielle
Density functional theory
Diatomic molecules
Fluorides
LiF
LiF (fluorure de lithium)
Lithium compounds
Lithium fluoride
Mathematical analysis
Molecules
multi-charged
multichargé
Potential energy
potential energy curve
Properties
Quantum mechanics
Quantum physics
Spectra
spectroscopic constants
Spectrum analysis
Theory
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Summary:In the study of the special properties of molecules, diatomic molecules are vital. Three quantum mechanics methods were used to calculate the optimised structure and total electronic energy of the LiF molecule; namely, the Hartree–Fock (HF), density functional theory (DFT), and coupled cluster singles and doubles (and triples) (CCSD(T)) methods. The optimised structure properties, such as diploe moment, spectroscopic constants, and vibrational frequency, were calculated, as well as the potential energy curves. This study found that the negative LiF molecule is more stable than the neutral LiF molecule, and that the positive LiF molecule is unstable. These results were supported by the values of vibrational frequency and spectroscopic constants of LiF.
ISSN:0008-4204
1208-6045
DOI:10.1139/cjp-2017-0155