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Volume 18 No 1 (2020)
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Electronic Transfers and (NLO) Properties Predicted by AB Initio Methods with Prove Experimentally
Fatma A. Khazaal, Mustafa M. Kadhim*, Hasan F. Husseein, Zaid M. Abbas, Mohammed S.Hamzah, Inas A. Khudhair4, Haider A. Almashhadani, Huda H. Abed, Huda S. Saieed
Abstract
Hartree-Fock (HF) method relies in the calculations of nonlinear optical properties (NLO) for benzoic acid molecule. Also, another theoretical study is conducted by using the TD-DFT Density Functional Theory through B3LYP/High Base Set 6-311++G (2d,2p) on Gaussian program09. Moreover, an experimental study has been done to obtain the electrons spectrum for benzoic acid with and without ethanol. While the experimental study is done by using UV/VIS. spectrophotometer. Energy gap values of electronic transition between HOMO and LUMO is obtained from theoretical and experimental results. Consequently, the theoretical result for determining the energy gap calculated from EHOMO-LUMO wasvery close to the results of UV / VIS. spectrum. A theoretical method is considered extremelyvappropriate towards compounds capable of absorbing in vacuum UV.
Keywords
HF, TD-DFT, UV/VIS, NLO, Benzoic Acid.
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