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Theoretical investigation of methanol formation from methane water-ice cluster following ionization

Chandra, S (2019) Theoretical investigation of methanol formation from methane water-ice cluster following ionization. In: Molecular Astrophysics, 16 .

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Official URL: https://doi.org/10.1016/j.molap.2019.100045


In this article, I have presented quantum mechanical treatment of methanol formation reaction from methane water-ice cluster after ionization with high energy photons. To mimic water ice structure, six water molecules are arranged in hexagonal form. This is the most stable structure formed by six water molecules. Theoretical photodesorption study has been performed on this structure. I have investigated a unique reaction mechanism of methanol formation from methane water ice cluster. I have shown that methanol forms after ionization via two transition states. Hydrogen molecule forms as one of the side product. Initiation of the reaction occurs by dissociation of OsbndH bond in the water cluster followed by CsbndH bond dissociation and formation of CsbndO bond. The timescale of the initial step, which is dissociation of OsbndH bond, has been computed as 50 femtosecond in this article. © 2019 Elsevier B.V.

Item Type: Journal Article
Publication: Molecular Astrophysics
Publisher: Elsevier B.V.
Additional Information: The copyright for this article belongs to Elsevier B.V.
Department/Centre: Division of Physical & Mathematical Sciences > Astronomy and Astrophysics Programme
Date Deposited: 07 Jan 2023 05:05
Last Modified: 07 Jan 2023 05:05
URI: https://eprints.iisc.ac.in/id/eprint/78848

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