A general quadratic force field for the pyridazine molecule: out-of-plane B1 normal modes |
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| Affiliation: | 1. Dept. of Physical-Chemistry. University College. Jaén. Spain.;2. Dept. of Physical-Chemistry. University of Granada. Spain.;3. Dept. of Physical-Chemistry. University of Málaga. Spain.;1. Program of Materials Science and Engineering, University of California – San Diego, La Jolla, CA 92093, USA;2. Department of Structural Engineering, University of California – San Diego, La Jolla, CA 92093-0085, USA;1. Department of Medical Laboratory Techniques, Al-Maarif University College, Al-Anbar, Iraq;2. Universidad de Ciencias y Artes de América Latina, Av. La Molina 3755, Lima, 15026, Peru;3. College of Health & Medical Technology, Al-Ayen University, Iraq;4. Tashkent Institute of Irrigation and Agricultural Mechanization Engineers” National Research University, Tashkent, Uzbekistan;5. Western Caspian University, Baku, Azerbaijan;6. Department of Pharmacy, Kut University College, Kut, 52001, Wasit, Iraq;7. Advanced Research Center, Kut University College, Kut, 52001, Wasit, Iraq;8. College of Technical Engineering, The Islamic University, Najaf, Iraq;9. College of Technical Engineering, The Islamic University of Al Diwaniyah, Al Diwaniyah, Iraq;10. College of Technical Engineering, The Islamic University of Babylon, Babylon, Iraq;11. Department of Nuclear and Renewable Energy, Ural Federal University Named after the First President of Russia Boris Yeltsin, Ekaterinburg, 620002, Russia;12. Department of Medical Engineering, Al-Hadi University College, Baghdad, 10011, Iraq;13. Department of Medical Laboratories Technology, AL-Nisour University College, Baghdad, Iraq |
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| Abstract: | On the basis of Raman and infrared data for pyridazine-do′, −3, 6-d2, and −d4 we are carrying out a normal coordinate treatment using a general quadratic force field (GQFF) on a non-redundant basis. The BB* matrix has been set up and diagonalized to obtain the linear redundancy relations. Afterwards, using the Schmidt's process, we constructed the independent coordinates used in our calculations. To date we have completed the refinement of the calculations of the force constants for the B1 specie. |
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