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Quantum Dynamical Study of Proton Migration in Methanol Dication

Patra, Kaustuv (2013) Quantum Dynamical Study of Proton Migration in Methanol Dication. Masters thesis, Indian Institute of Science Education and Research Kolkata.

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    Abstract

    Irradiation of methanol molecules by pulses of intense laser has been known to give rise to very fast rearrangement reactions that result in the formation of H+2 . Such reactions occur on the potential energy surface of methanol dication. In this thesis, I perform the time dependent wavepacket dynamics on an ab initio potential energy surface of the dication and try to show that a proton, generated from one of the C-H bond ruptures, migrate towards the another H atom and forms H+2 .

    Item Type: Thesis (Masters)
    Additional Information: Supervisor: Dr. Ashwani K. Tiwari
    Uncontrolled Keywords: Proton Migration; Methanol Dication; Potential Energy Surface; Time Dependent Quantum Mechanics; Wavepacket Dynamics;
    Subjects: Q Science > QD Chemistry
    Divisions: Faculty of Engineering, Science and Mathematics > School of Chemistry
    Depositing User: IISER Kolkata Librarian
    Date Deposited: 06 May 2013 16:05
    Last Modified: 12 Nov 2014 10:17
    URI: http://eprints.iiserkol.ac.in/id/eprint/60

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