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The electronic distribution of water molecule is studied theoretically in this work, using the complete Neglect of differential overlap (CNDO) semi empirical method. The wave functions used to describe this system are of the type STO-3G depends on the Hartree-Fock equations for restricted systems...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
University of Thi-Qar
2019-05-01
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| Series: | مجلة علوم ذي قار |
| Online Access: | https://mail.jsci.utq.edu.iq/index.php/main/article/view/203 |
| Summary: | The electronic distribution of water molecule is studied theoretically in
this work, using the complete Neglect of differential overlap (CNDO) semi
empirical method. The wave functions used to describe this system are of the type
STO-3G depends on the Hartree-Fock equations for restricted systems.
The calculations contains the geometry optimization, total energy of the
molecule in a.u, the eigenvalues and eigenfunctions ( atomic orbital coefficients).
A good accuracy appears from comparing the results with respect to
numerical methods. In addition that this method is quicker than of the numerical
methods. |
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| ISSN: | 1991-8690 2709-0256 |