Details

Autor(en) / Beteiligte

• Almashhadani, Haider Abdulkareem
• Alattabih, Hadi D.
• Kadhim, Mustafa M.
• Abbas, Zaid M.

Titel

Theoretical and experimental studies for different compounds to calculate: electronic transfer, energy gap and NLO properties

Ist Teil von

• IOP conference series. Materials Science and Engineering, 2020-11, Vol.928 (7), p.72010

Ort / Verlag

Bristol: IOP Publishing

Erscheinungsjahr

2020

Link zum Volltext

Quelle

EZB Electronic Journals Library

Beschreibungen/Notizen

• 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 ΔEHOMO-LUMO and UV/VIS. spectrum. Consider the theoretical method very appropriate to compounds that absorb in vacuum UV.