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Theoretical Investigation of Ab-initio MD Approach to Increase the Efficiency and Accuracy of VCD Spectrum Calculation

Hadi, Hossein | 2022

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 55742 (03)
  4. University: Sharif University of Technology
  5. Department: Chemistry
  6. Advisor(s): Jamshidi, Zahra
  7. Abstract:
  8. Understanding of the Molecules is the main purpose of the chemistry. Ab-initio molecular dynamics (AIMD) as a branch of the computational chemistry, tries to give us a deep comprehension of the molecule, and its chemical, physical and optical activities. This comprehension, relies on the accuracy of quantum mechanics, in addition to the speed of the classical mechanics. The mixing of the quantum mechanics and the classical mechanics could simulate activities of the atoms in the time-domain, provided the mixing is done with precaution. This, in turn, helps us to forecast the response of a molecule in different situations, and also translating the macroscopic phenomena in a nanoscopic language. Dynamical spectroscopy is a tool evaluating the accuracy of the molecular dynamics, and also treated as a complementary way beside the defective experimental spectroscopies, to improve them, including VCD (Vibrational Circular Dichroism). VCD giving the difference between the right-polarized and left-polarized absorbance at different wavelengths, results in peaks of the same magnitudes but different signs for a pair of enantiomers. If the experimental VCD, is supplemented by the computational spectra, the absolute configuration of the molecule could be obtained. In this thesis, we tried to investigate the theoretical and computational aspects of this route, and the improvements in simplicity of the calculations using the DFTB theory
  9. Keywords:
  10. Vibrational Circular Dichroism ; Infrared Spectrometry ; Ab-Initio Molecular Dynamics (AIMD) ; Ab Initio Calculation ; Dynamical Spectroscopy

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