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Ab-initio-rhf methods calculation to study the fundamental vibrational frequency of Acetophenone (C6H5COCH3) | ||
| journal of kerbala university | ||
| Article 1, Volume 9, Issue 1, 2013, Pages 315-324 PDF (0 K) | ||
| Author | ||
| Nagham M.AL.Tememee | ||
| Abstract | ||
| The electronic distribution and energy level as well as modes of vibration of acetophenone molecule are studied theortically using ab-initio methods . The geometry optimization of the acetophenone was obtained depending on the restricted Hartree- Fock (rhf) 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 = 7.628904 eV, while the low electron affinity is equal to =5.897452 eV. The total energy of acetophenone equal to (-10277.43266 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 , because it takes into a ccount all electrons internal and external orbital but need a long time for calculation with a large process capacity . | ||
| Keywords | ||
| initio rhf methods for acetone modes | ||
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