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doxycycline Home > Archives > Volume 18, No 1 (2020) > Article

DOI: 10.14704/nq.2020.18.1.NQ20106

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. Khudhair, 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 extremely appropriate towards compounds capable of absorbing in vacuum UV.

Keywords

Electronic Transfers and (NLO) Properties Predicted by AB Initio Methods with Prove Experimentally

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