Electron density calculatins of complex molecules
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Abstract (EN)
FTIR spectroscopy is related to the vibration modes of a molecule. To calculate the vibrational modes, electron density functions and molecular orbitals density function theory (DFT) method was applied. In this master thesis, we have calculated infrared spectroscopy, electron densities and molecular orbital for many different big molecules by implementing DFT method. All the results were interpreted in detail.
Author
Hamd Mahmood
Institution
How to Cite
Hamd Mahmood (Master Thesis). Electron density calculatins of complex molecules, 2017, Fırat University.
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