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Investigation of Thermodynamic Relations in Microscopic Systems by Quantum Information Theory

Badiei, Alireza | 2017

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 49584 (03)
  4. University: Sharif University of Technology, International Campus, Kish Island
  5. Department: Chemistry
  6. Advisor(s): Shafiee, Afshin; Shamkhali, Amir Naser
  7. Abstract:
  8. Entropy is one of the important quantities in thermodynamics. In this project has tried to make this quantity as a bridge between quantum and thermodynamics. Entropy has many definitions that the Shannon entropy is chosen in this work. By this definition of entropy, we are able to define the entropy for a electronic system in molecules. By this definition, we are seeking an answer for this question,”whether entropy has a similar application in quantum like thermodynamics or not?”. To elucidate this hypothesis, simple diatomic molecules are computed. In fact, displacement of the Shannon entropy has investigated in bond making process. The question is that whether we can use this quantity to understand electronic structure or not? In this way, we understand that the Shannon entropy for electrons, increases at first, then in a typical distance which is cleavage of bond decreases and at last converges to a constant value. Therefore this project rejects the idea of quantum information theory in chemistry. In past articles claimed that the electronic entropy decreases as molecule forms because of the contraction of electron cloud. This concept is in contradiction of chemists about dispersion of electrons in molecular orbitals. At last, symmetric hydrogen bonds have been investigated and the displacement of entropy is investigated. In this project, we show that how someone can study the possibility of symmetric and asymmetric hydrogen bonds formation
  9. Keywords:
  10. Quantum Information Theory ; Density Functional Theory (DFT) ; Shannon Entropy ; Computational Method ; Electron Density ; Symmetric Hydrogen Bond

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