8a092fe3931a13ef58649fa943c4a467 Theoretical_computations.pdf 87ade577efec1f97583d6d8d6ff1ec2deab942f2 Theoretical_computations.pdf 9884ab5b74d2ddc58676cc57f6e0d18e03cefb8fb8adcf3150e62bf1761e4b90 Theoretical_computations.pdf Title: Theoretical computations on the efficiency of acetaldehyde formation on interstellar icy grains Subject: A\&A 655, A9 (2021). DOI: 10.1051/0004-6361/202141531 Keywords: astrochemistry, diffusion, ISM: molecules, molecular processes Author: Enrique-Romero Joan, Ceccarelli Cecilia, Rimola Albert, Skouteris Dimitrios, Balucani Nadia, Ugliengo Piero Creator: LaTeX with hyperref package Producer: pdfTeX-1.40.18 CreationDate: Wed Oct 27 07:41:04 2021 CEST ModDate: Tue Mar 8 17:36:30 2022 CET Custom Metadata: yes Metadata Stream: yes Tagged: no UserProperties: no Suspects: no Form: none JavaScript: no Pages: 14 Encrypted: no Page size: 595.276 x 841.89 pts (A4) Page rot: 0 File size: 4887759 bytes Optimized: yes PDF version: 1.3 name type encoding emb sub uni object ID ------------------------------------ ----------------- ---------------- --- --- --- --------- MDTDIU+txsy Type 1 Builtin yes yes no 998 0 TRVHFI+t1xtt Type 1 Builtin yes yes no 977 0 GUADCH+NimbusRomNo9L-Regu Type 1 Custom yes yes no 978 0 RNJHBR+NimbusSanL-Bold Type 1 Custom yes yes no 979 0 GUADCH+NimbusRomNo9L-Regu Type 1 Custom yes yes no 980 0 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yes yes no 639 0 Jhove (Rel. 1.28.0, 2023-05-18) Date: 2024-10-02 03:43:11 CEST RepresentationInformation: Theoretical_computations.pdf ReportingModule: PDF-hul, Rel. 1.12.4 (2023-03-16) LastModified: 2023-03-31 11:58:50 CEST Size: 4887759 Format: PDF Version: 1.3 Status: Well-Formed and valid SignatureMatches: PDF-hul MIMEtype: application/pdf Profile: Linearized PDF PDFMetadata: Objects: 1126 FreeObjects: 1 IncrementalUpdates: 1 DocumentCatalog: PageLayout: SinglePage PageMode: UseOutlines Outlines: Item: Title: Theoretical computations on the efficiency of acetaldehyde formation on interstellar icy grains Children: Item: Title: 1 Introduction Item: Title: 2 Efficiency of radical radical reaction products on icy surfaces Children: Item: Title: 2.1 Surface-reaction rate definition Item: Title: 2.2 A novel treatment of surface radical radical reactions rate constants Item: Title: 2.3 Desorption and diffusion energies Item: Title: 2.4 Ice model Item: Title: 3 Methodology Children: Item: Title: 3.1 Electronic structure calculations Item: Title: 3.2 Kinetic calculations Item: Title: 4 Results Children: Item: Title: 4.1 Energetics of the reactions Item: Title: 4.2 Rate constants Item: Title: 4.3 Desorption and diffusion temperatures Item: Title: 5 Discussion Children: Item: Title: 5.1 Formation of acetaldehyde versus CO+CH4 Item: Title: 5.2 The experimental point of view Item: Title: 5.3 Astrophysical implications Item: Title: 6 Conclusions Item: Title: Acknowledgements Item: Title: References Item: Title: Appendix A: Benchmark study Item: Title: Appendix B: Calculation of desorption and diffusion rate constants Item: Title: Appendix C: Rate constant comparison Item: Title: Appendix D: H + CO PES and data Item: Title: Appendix E: Radical-radical TS data and PES: Item: Title: Appendix F: Efficiency figures, separated by Ediff/Edes ratios Item: Title: Appendix G: Calculation of diffusion and desorption temperatures Item: Title: Appendix H: Fittings to k_aeb and epsilon: Info: Title: Theoretical computations on the efficiency of acetaldehyde formation on interstellar icy grains Author: Enrique-Romero Joan, Ceccarelli Cecilia, Rimola Albert, Skouteris Dimitrios, Balucani Nadia, Ugliengo Piero Subject: A\&A 655, A9 (2021). 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