Theoretical study of LuH molecule: Potential energy curves, spectroscopic constants and spin-orbit couplings

2018 ◽  
Vol 1128 ◽  
pp. 31-41 ◽  
Author(s):  
Joumana Assaf ◽  
F. El Haj Hassan ◽  
É.C.M. Nascimento ◽  
Amine Haydar
Keyword(s):  
Potential Energy ◽  
Theoretical Study ◽  
Potential Energy Curves ◽  
Spectroscopic Constants ◽  
Spin Orbit

scholarly journals Theoretical Study for Potential Energy Curves, Dissociation Energy and Molecular Properties for (LiH, H2, HF) Molecules

2015 ◽  
Vol 59 ◽  
pp. 137-146
Author(s):  
Adil Nameh Ayaash
Keyword(s):  
Binding Energy ◽  
Potential Energy ◽  
Electronic Properties ◽  
Ground State ◽  
Theoretical Study ◽  
Potential Energy Curves ◽  
Spectroscopic Constants ◽  
Electron Affinities ◽  
Dissociation Energies ◽  
Gaussian Program

A theoretical study has been carried out of calculating dissociation energies and potential energy curves (Deng-Fan potential and Varshni potential) and molecular parameters of of ground state of diatomic molecules (LiH, H2, HF). Dissociation energies and potential energy curves depended on spectroscopic constants (ωe, ωexe, re, α, μ, β ,) and our results has been compared with experimental results. Molecular and electronic properties as εHOMO, εLUMO, ionization potentials (IP), electron affinities (EA) and binding energy was performed by using B3P86/6-311++g** method and Gaussian program 03, the results is well in a agreement with that of other researchers.

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