- All Journals
- Al-Qadisiyah University
- Basrah University
- Kirkuk University
- Mosul University
- The Iraqi Borad for Medical Specialization
- University of Anbar
- University of Technology
- Al Mustafa University
- Al-Zahraa University for Women
- Alnoor University
- Kunooz University
- Misan University
- Ninevah University
- Tikrit University
- University of Al-Hamdaniya
- University of Kerbala
Using the Extended-Rydberg Function to Study Some of Spectral Properties of Some Molecules | ||
| Journal of University of Anbar for Pure Science | ||
| Article 12, Volume 10, Issue 1, 2016, Pages 48-57 PDF (608.57 K) | ||
| Document Type: Research Paper | ||
| DOI: 10.37652/juaps.2016.132441 | ||
| Author | ||
| Adil N. Ayyash* | ||
| University of Anbar- College of Science | ||
| Abstract | ||
| In this work, (Extended-Rydberg function) has been used to determine the values of the energy and the form of the energy curve and some Spectral characteristics of some Germanium-Tetrahalides (GeBr4 and GeI4) by depending on dissociation energy, bond length at equilibrium and by changing bond lengths between (Ge-Br), (Ge-I). Our calculation has been done using semi-empirical quantum programs (PC Model, Winmopac7.21, and Hyperchem ) with MNDO/PM3 method which takes a short period of time comparing with (ab-initio). The spectral properties as modes, vibration frequencies, intensities and Symmetry have been calculated for each mode at equilibrium. Also, the total energy, dipole moment, zero point energy and molecular weight have been calculated by Winmopac 7.21 program. Also, HOMO energy, LUMO energy, ionization potential and electron affinity have been determined in the results. | ||
| Keywords | ||
| Extended; Rydberg; Spectral properties; Germanium Tetrahalides | ||
| References | ||
|
[1] Rafi M., Al-Tuwirqi R., Farhan H. and Khan I. A., "A new four-parameter empirical potential energy function for diatomic molecules" J. Pramana of physics V. 68, No. 6 p. 959–965, (2007).
[2] G. Hertzberg, "Spectra of diatomic molecules", Van National Reinhold Company. New York, (1950).
[3] J. Klinowski, "High-Resolution Molecular Spectroscopy", Electronic Spectroscopy (Univ. of Cambridge Press, (2005).
[4] T. Cheng "Obtaining The Varshni Potential Function Using The 2-Body Kaxiras-Pandey Parameters", J. Serb. Chem. Soc.V. 74, No.12, P.1423–1428, (2009).
[5] T. Chwng , "Relationship and discrepancies between the Extended-Rydberg and the Generalized Buckingham potential energy functions", J. Serb. Chem. Soc. 72, 2, 159-164 (2007).
[6] R. A. Leach., "Molecular modeling princples and applications" 2nd ed. Prentice May London, (2001).
[7] I. N. Levine " Molecular Spectroscopy ", Wiley – Interscience, (1975) .
[8] A. L. Minmin, W. Neysa, N. Liotta and R. R. Marek, P. S. "Calculated conformer energies for organic molecules with multiple polar functionalities are method dependent", BMC Chem. Biol. 1:2. (2001).
[9]I.N. Leving, "Quantum Chemistry"3rd Ed., Allyn and Bacon Boston, (1983).
[10] L. Frank and S. Karl “Semi empirical study of a PH switchable rotaxane” J. Molec. Struct. Theochem., 621, 253-260 (2003).
[11] R.T.Sanderson "Chemical Bonds and Bonds Energy" Academic Press, London (1976).
[12] J.Gersten, and F.Smith, "The Physics and Chemistry of Materials", John Wiley and Sons, INC., Canada, (2001).
[13] J.C. Creasey, I.R. Lambert and R.P. Tuckett, Codling, "Photoionisation mass-spectrometric study of fragmentation of SiBr4 and GeBr4 in the range 400–1220Å" J.Chem.Soc. Faraday Trans, 87, 3717, (1991).
[14] I. Fischer and A. Herriksson, "Metals in Biology: An Attempt at Classification" Adv. Quantum Chem. 16,1 (1982).
[15] S. Cradock, E.A. Ebsworth, "Photo-electron spectra of silyl and germyl halides and (p→d)π-bonding", Chem. Comun., 57 (1971). | ||
|
Statistics Article View: 322 PDF Download: 190 |
||