Reactivity Of HCO With CH3 And NH2 On Water Ice Surfaces ... - ArXiv

Astrophysics > Solar and Stellar Astrophysics arXiv:1909.12686 (astro-ph) [Submitted on 27 Sep 2019] Title:Reactivity of HCO with CH3 and NH2 on Water Ice Surfaces. A Comprehensive Accurate Quantum Chemistry Study Authors:Joan Enrique-Romero, Albert Rimola, Cecilia Ceccarelli, Piero Ugliengo, Nadia Balucani, Dimitrios Skouteris View a PDF of the paper titled Reactivity of HCO with CH3 and NH2 on Water Ice Surfaces. A Comprehensive Accurate Quantum Chemistry Study, by Joan Enrique-Romero and Albert Rimola and Cecilia Ceccarelli and Piero Ugliengo and Nadia Balucani and Dimitrios Skouteris View PDF

Abstract:Interstellar complex organic molecules (iCOMs) can be loosely defined as chemical compounds with at least six atoms in which at least one is carbon. The observations of iCOMs in star-forming regions have shown that they contain an important fraction of carbon in a molecular form, which can be used to synthesize more complex, even biotic molecules. Hence, iCOMs are major actors in the increasing molecular complexity in space and they might have played a role in the origin of terrestrial life. Understand-ing how iCOMs are formed is relevant for predicting the ultimate organic chemistry reached in the interstellar medium. One possibility is that they are synthesized on the interstellar grain icy surfaces, via recombination of previously formed radicals. The present work focuses on the reactivity of HCO with CH3/NH2 on the grain icy sur-faces, investigated by means of quantum chemical simulations. The goal is to carry outa systematic study using different computational approaches and models for the icy surfaces. Specifically, DFT computations have been bench-marked with CASPT2 and CCSD(T) methods, and the ice mantles have been mimicked with cluster models of 1, 2, 18 and 33 H2O molecules, in which different reaction sites have been considered. Our results indicate that the HCO + CH3/NH2 reactions, if they actually occur, have two major competitive channels: the formation of iCOMs CH3CHO/NH2CHO, or the formation of CO + CH4/NH3. These two channels are either barrierless or presentrelatively low ($\leq$ 10 kJ/mol equal to about 1200 K) energy barriers. Finally, we briefly discuss the astrophysical implications of these findings.

Comments:	38 pages, 6 figures
Subjects:	Solar and Stellar Astrophysics (astro-ph.SR); Astrophysics of Galaxies (astro-ph.GA)
Cite as:	arXiv:1909.12686 [astro-ph.SR]
(or arXiv:1909.12686v1 [astro-ph.SR] for this version)
https://doi.org/10.48550/arXiv.1909.12686 Focus to learn more arXiv-issued DOI via DataCite
Related DOI:	https://doi.org/10.1021/acsearthspacechem.9b00156 Focus to learn more DOI(s) linking to related resources

Submission history

From: Joan Enrique-Romero [view email] [v1] Fri, 27 Sep 2019 13:43:13 UTC (4,538 KB) Full-text links:

Access Paper:

View a PDF of the paper titled Reactivity of HCO with CH3 and NH2 on Water Ice Surfaces. A Comprehensive Accurate Quantum Chemistry Study, by Joan Enrique-Romero and Albert Rimola and Cecilia Ceccarelli and Piero Ugliengo and Nadia Balucani and Dimitrios Skouteris
• View PDF
• TeX Source
• Other Formats

view license Current browse context: astro-ph.SR < prev | next > new | recent | 2019-09 Change to browse by: astro-ph astro-ph.GA

References & Citations

• NASA ADS
• Google Scholar
• Semantic Scholar

a export BibTeX citation

BibTeX formatted citation

× loading... Data provided by:

Bookmark

Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer (What is the Explorer?) Connected Papers Toggle Connected Papers (What is Connected Papers?) Litmaps Toggle Litmaps (What is Litmaps?) scite.ai Toggle scite Smart Citations (What are Smart Citations?) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv (What is alphaXiv?) Links to Code Toggle CatalyzeX Code Finder for Papers (What is CatalyzeX?) DagsHub Toggle DagsHub (What is DagsHub?) GotitPub Toggle Gotit.pub (What is GotitPub?) Huggingface Toggle Hugging Face (What is Huggingface?) Links to Code Toggle Papers with Code (What is Papers with Code?) ScienceCast Toggle ScienceCast (What is ScienceCast?) Demos Demos Replicate Toggle Replicate (What is Replicate?) Spaces Toggle Hugging Face Spaces (What is Spaces?) Spaces Toggle TXYZ.AI (What is TXYZ.AI?) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower (What are Influence Flowers?) Core recommender toggle CORE Recommender (What is CORE?) IArxiv recommender toggle IArxiv Recommender (What is IArxiv?)

• Author
• Venue
• Institution
• Topic

About arXivLabs arXivLabs: experimental projects with community collaborators

arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website.

Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them.

Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs.

Which authors of this paper are endorsers? | Disable MathJax (What is MathJax?)