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Title:FORMATION OF THE ALMA MOLECULE HOCH2CN AND RELATED SPECIES FROM THE REACTION OF C+ WITH HCN AND HNC IN ICY GRAIN MANTLES
Author(s):Woon, David E.
Subject(s):Mini-symposium: Astrochemistry and Astrobiology in the age of ALMA
Abstract:Density functional theory cluster calculations indicate that the intermediate HOCHNC readily forms when \chem{C^+} reacts with HCN embedded in the surface of an icy grain mantle. Subsequent H addition to HOCHNC yields the iscyano compound \chem{HOCH_2NC}. There is enough energy from the H addition for \chem{HOCH_2NC} to isomerize to \chem{HOCH_2CN} (glycolonitrile), an important prebiotic molecule that was recently detected with ALMA observations toward the solar-type protostellar source IRAS 16293-2422 B by Zeng et al. [MNRAS 2019, 484, L43]. It was found that H can also add to HOCHNC to form HOCHNCH without a barrier. The analogous reactions of \chem{C^+} with HNC in ice will also be discussed. Vibrational spectra of the various ice-bound reactants, intermediates, and products will be presented. The calculations were performed with B3LYP using aug-cc-pVDZ sets on C, N, and O and cc-pVDZ sets on H.
Issue Date:2019-06-18
Publisher:International Symposium on Molecular Spectroscopy
Genre:Conference Paper / Presentation
Type:Text
Language:English
URI:http://hdl.handle.net/2142/104254
DOI:10.15278/isms.2019.TG09
Rights Information:Copyright 2019 David E. Woon
Date Available in IDEALS:2019-07-15
2020-01-25


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