Study of Spectral and thermal properties of Selenium Diatomic Halides by Semi-empirical Treatment
The spectroscopic properties, potential energy curve, dipole moments, total charge density, Electrostatic potential as well as the thermodynamic properties of selenium diatomic halides have been studied using code Mopac.7.21 and hyperchem, semi-empirical molecular orbital of MNDO-method (modified ne...
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| Format: | Article |
| Language: | English |
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University of Baghdad, College of Science for Women
2008-06-01
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| Series: | مجلة بغداد للعلوم |
| Online Access: | http://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/897 |
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| author | Baghdad Science Journal |
| author_facet | Baghdad Science Journal |
| author_sort | Baghdad Science Journal |
| collection | DOAJ |
| description | The spectroscopic properties, potential energy curve, dipole moments, total charge density, Electrostatic potential as well as the thermodynamic properties of selenium diatomic halides have been studied using code Mopac.7.21 and hyperchem, semi-empirical molecular orbital of MNDO-method (modified neglected of differential overlap) of parameterization PM3 involving quantum mechanical semi-empirical Hamiltonian. The relevant molecular parameters like interatomic distance, bond angle, dihedral angle and net charge were also calculated. |
| format | Article |
| id | doaj-art-0dd73fcc293e4d63865f11c7473add52 |
| institution | DOAJ |
| issn | 2078-8665 2411-7986 |
| language | English |
| publishDate | 2008-06-01 |
| publisher | University of Baghdad, College of Science for Women |
| record_format | Article |
| series | مجلة بغداد للعلوم |
| spelling | doaj-art-0dd73fcc293e4d63865f11c7473add522025-08-20T03:16:29ZengUniversity of Baghdad, College of Science for Womenمجلة بغداد للعلوم2078-86652411-79862008-06-015210.21123/bsj.5.2.273-277Study of Spectral and thermal properties of Selenium Diatomic Halides by Semi-empirical TreatmentBaghdad Science JournalThe spectroscopic properties, potential energy curve, dipole moments, total charge density, Electrostatic potential as well as the thermodynamic properties of selenium diatomic halides have been studied using code Mopac.7.21 and hyperchem, semi-empirical molecular orbital of MNDO-method (modified neglected of differential overlap) of parameterization PM3 involving quantum mechanical semi-empirical Hamiltonian. The relevant molecular parameters like interatomic distance, bond angle, dihedral angle and net charge were also calculated.http://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/897 |
| spellingShingle | Baghdad Science Journal Study of Spectral and thermal properties of Selenium Diatomic Halides by Semi-empirical Treatment مجلة بغداد للعلوم |
| title | Study of Spectral and thermal properties of Selenium Diatomic Halides by Semi-empirical Treatment |
| title_full | Study of Spectral and thermal properties of Selenium Diatomic Halides by Semi-empirical Treatment |
| title_fullStr | Study of Spectral and thermal properties of Selenium Diatomic Halides by Semi-empirical Treatment |
| title_full_unstemmed | Study of Spectral and thermal properties of Selenium Diatomic Halides by Semi-empirical Treatment |
| title_short | Study of Spectral and thermal properties of Selenium Diatomic Halides by Semi-empirical Treatment |
| title_sort | study of spectral and thermal properties of selenium diatomic halides by semi empirical treatment |
| url | http://bsj.uobaghdad.edu.iq/index.php/BSJ/article/view/897 |
| work_keys_str_mv | AT baghdadsciencejournal studyofspectralandthermalpropertiesofseleniumdiatomichalidesbysemiempiricaltreatment |