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Ab-initio-RHF Methods Calculation to Study the Fundamental Vibrational Frequency of Benzophenone ( C6H5-CO-C6H5) |
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PP: 171-180 |
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Author(s) |
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Mohammed T.Hussien,
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Abstract |
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| The electronic distribution and energy level as well as modes of vibration of Benzophenone molecule are studied theortically using ab-initio methods .The geometry optimization of the benzophenone was obtained depending on the Hartree - Fock equation for the restricted system by using STO - 3G basis sets.The modes of vibrationes were calculated under the steady state geometry condition and presented in graphically with frequency,intensity and symmetry for each mode.The molecular orbital calculation and energy level diagram appears that paired electron . The Ionization potential is equal to = 7.4939 eV , while the low electron affinity is equal to = 5.64372 eV.The total energy of benzophenone is equal to = (-15397.47644 eV) where calculated by Ab-initio method compared with different semi-empirical methods, indicate that Ab-initio method is very high accurate method to give the geometry more stable . |
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