دورية أكاديمية

Modelling the Radical Chemistry on Ice Surfaces: An Integrated Quantum Chemical and Experimental Approach

التفاصيل البيبلوغرافية
العنوان: Modelling the Radical Chemistry on Ice Surfaces: An Integrated Quantum Chemical and Experimental Approach
المؤلفون: W. M. C. Sameera, Bethmini Senevirathne, Thanh Nguyen, Yasuhiro Oba, Atsuki Ishibashi, Masashi Tsuge, Hiroshi Hidaka, Naoki Watanabe
المصدر: Frontiers in Astronomy and Space Sciences, Vol 9 (2022)
بيانات النشر: Frontiers Media S.A., 2022.
سنة النشر: 2022
المجموعة: LCC:Astronomy
LCC:Geophysics. Cosmic physics
مصطلحات موضوعية: DFT, QM/MM, radicals on ice surfaces, binding energy, reaction mechanisms, quantum tunnelling, Astronomy, QB1-991, Geophysics. Cosmic physics, QC801-809
الوصف: Heterogeneous radical processes on ice surfaces play a vital role in the formation of building blocks of the biologically relevant molecules in space. Therefore, quantitative mechanistic details of the radical binding and radical reactions on ices are crucial in rationalizing the chemical evolution in the Universe. The radical chemistry on ice surfaces was explored at low temperatures by combining quantum chemical calculations and laboratory experiments. A range of binding energies was observed for OH, HCO, CH3, and CH3O radicals binding on ices. Computed reaction paths of the radical reactions on ices, OCS + H and PH3 + D, explained the experimentally observed products. In both radical reactions, quantum tunnelling plays a key role in achieving the reactions at low temperatures. Our findings give quantitative insights into radical chemistry on ice surfaces in interstellar space and the planetary atmospheres.
نوع الوثيقة: article
وصف الملف: electronic resource
اللغة: English
تدمد: 2296-987X
Relation: https://www.frontiersin.org/articles/10.3389/fspas.2022.890161/full; https://doaj.org/toc/2296-987X
DOI: 10.3389/fspas.2022.890161
URL الوصول: https://doaj.org/article/dae7dc2b59594bc3acc03bd725c0ee7b
رقم الأكسشن: edsdoj.7dc2b59594bc3acc03bd725c0ee7b
قاعدة البيانات: Directory of Open Access Journals
الوصف
تدمد:2296987X
DOI:10.3389/fspas.2022.890161