Open AccessTheoretical and experimental studies for different compounds to calculate: electronic transfer, energy gap and NLO properties
Author(s) -
Haider Abdulkareem Almashhadani,
Hadi D. Alattabih,
Mustafa M. Kadhim,
Zaid M. Abbas
Publication year - 2020
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/928/7/072010
Subject(s) - density functional theory , gaussian , band gap , convergence (economics) , homo/lumo , spectrum (functional analysis) , basis set , electron , work (physics) , computational chemistry , computational physics , chemistry , materials science , atomic physics , physics , quantum mechanics , molecule , economics , economic growth
This work involves theoretical and experimental studies for seven compounds to calculate the electrons spectrum and NLO properties. The theoretical study is done by employing the Time Depending Density Functional Theory TD-DFT and B3LYP/high basis set 6-311++G (2d,2p), using Gaussian program 09. Experimental study by UV/VIS spectrophotometer device to prove the theoretical study. Theoretical and experimental results were applicable in spectrum and energy gap values, in addition to convergence theoretically the energy gap results from ΔE HOMO-LUMO and UV/VIS. spectrum. Consider the theoretical method very appropriate to compounds that absorb in vacuum UV.