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Direct Dynamics Simulations of Unimolecular Dissociation of 1,2-dioxetane

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dc.contributor.advisor Hase, William en_US
dc.contributor.author MALPATHAK, SHREYAS en_US
dc.date.accessioned 2018-05-07T10:22:41Z
dc.date.available 2018-05-07T10:22:41Z
dc.date.issued 2018-04 en_US
dc.identifier.uri http://dr.iiserpune.ac.in:8080/xmlui/handle/123456789/919
dc.description.abstract A detailed study of the dynamics of unimolecular dissociation of 1,2-dioxetane (DO) using direct chemical dynamics simulations is presented. Of special interest is the comparison of the dissociation kinetics with the predictions of RRKM theory and implication to the intramolecular vibrational energy redistribution in the molecule. In the process, instabilities observed in unrestricted direct dynamics simulations of homolytic bond dissociation and diradical formation are tackled. A simple and convenient algorithm has been used to circumvent the energy conservation issues related to these instabilities and obtain reliable trajectory simulations. Dissociation probabilities obtained for various initial vibrational excitations are presented and compared with each other and with classical harmonic RRKM theory. DO is found to exhibit intrinsic non-RRKM behavior which is attributed to a) the presence of quasiperiodic trajectories trapped in the phase space ; b) bottlenecks in the IVR between vibrational modes inside and outside the ring. en_US
dc.language.iso en en_US
dc.subject 2018
dc.subject Dioxetane en_US
dc.subject Direct dynamics en_US
dc.subject Unimolecular reaction en_US
dc.subject RRKM theory en_US
dc.subject Non-RRKM behavior en_US
dc.subject Chemistry en_US
dc.title Direct Dynamics Simulations of Unimolecular Dissociation of 1,2-dioxetane en_US
dc.type Thesis en_US
dc.type.degree BS-MS en_US
dc.contributor.department Dept. of Chemistry en_US
dc.contributor.registration 20131089 en_US


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  • MS THESES [1705]
    Thesis submitted to IISER Pune in partial fulfilment of the requirements for the BS-MS Dual Degree Programme/MSc. Programme/MS-Exit Programme

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