Comparing Study of The Stability and spectral properties vibrations for some Tellurium (IV) compounds containing cycloctadienyl group by Quantum Mechanical Calculations
Baghdad Science Journal
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| Title |
Comparing Study of The Stability and spectral properties vibrations for some Tellurium (IV) compounds containing cycloctadienyl group by Quantum Mechanical Calculations
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| Creator |
Journal, Baghdad Science
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| Description |
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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| Publisher |
College of Science for Women - University of Baghdad
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| Date |
2013-09-01
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| Type |
info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion Peer-reviewed Article |
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| Format |
application/pdf
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| Identifier |
http://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/2615
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| Source |
مجلة بغداد للعلوم; مجلد 10 عدد 3 (2013): issue 3 المؤتمر الوطني الاول لقسم علوم الكيمياء; 1041-1049
Baghdad Science Journal; Vol 10 No 3 (2013): issue 3 المؤتمر الوطني الاول لقسم علوم الكيمياء; 1041-1049 2411-7986 2078-8665 |
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| Language |
eng
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| Relation |
http://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/2615/2546
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| Rights |
Copyright (c) 2013 Baghdad Science Journal
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