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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PDF (MS Dissertation of Kaustuv Patra)
Kaustuv_Patra-08MS04-MSThesis.pdf - Submitted Version Restricted to Repository staff only Download (904kB) |
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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 10:35 |
| Last Modified: | 12 Nov 2014 04:47 |
| URI: | http://eprints.iiserkol.ac.in/id/eprint/60 |
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