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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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 10:35
Last Modified: 12 Nov 2014 04:47
URI: http://eprints.iiserkol.ac.in/id/eprint/60

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