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: | English |
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University of Baghdad, College of Science for Women
2013-09-01
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| Series: | مجلة بغداد للعلوم |
| Subjects: | |
| Online Access: | http://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/2615 |
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| Summary: | 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 some Tellurium (IV) compounds containing cycloctadienyl group which can use as ligands with some transition metals or essential metals of periodic table at optimized geometrical structures. |
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| ISSN: | 2078-8665 2411-7986 |