Comparing Study of The Stability and spectral properties vibrations for some Tellurium (IV) compounds containing cycloctadienyl group by Quantum Mechanical Calculations
Density Functional Theory (DFT) with B3LYP hybrid exchange-correlation functional and 3-21G basis set and semi-empirical methods (PM3) were used to calculate the energies (total energy, binding energy (Eb), molecular orbital energy (EHOMO-ELUMO), heat of formation (?Hf)) and vibrational spectra for...
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| Format: | Article |
| Language: | Arabic |
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College of Science for Women, University of Baghdad
2013-09-01
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| Series: | Baghdad Science Journal |
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| Online Access: | http://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/2615 |