{"title":"甲烷水冰团电离生成甲醇的理论研究","authors":"Sankhabrata Chandra","doi":"10.1016/j.molap.2019.100045","DOIUrl":null,"url":null,"abstract":"<div><p>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 O<img>H bond in the water cluster followed by C<img>H bond dissociation and formation of C<img>O bond. The timescale of the initial step, which is dissociation of O<img>H bond, has been computed as 50 femtosecond in this article.</p></div>","PeriodicalId":44164,"journal":{"name":"Molecular Astrophysics","volume":"16 ","pages":"Article 100045"},"PeriodicalIF":0.0000,"publicationDate":"2019-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.molap.2019.100045","citationCount":"0","resultStr":"{\"title\":\"Theoretical investigation of methanol formation from methane water-ice cluster following ionization\",\"authors\":\"Sankhabrata Chandra\",\"doi\":\"10.1016/j.molap.2019.100045\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>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 O<img>H bond in the water cluster followed by C<img>H bond dissociation and formation of C<img>O bond. The timescale of the initial step, which is dissociation of O<img>H bond, has been computed as 50 femtosecond in this article.</p></div>\",\"PeriodicalId\":44164,\"journal\":{\"name\":\"Molecular Astrophysics\",\"volume\":\"16 \",\"pages\":\"Article 100045\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2019-09-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/j.molap.2019.100045\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Molecular Astrophysics\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2405675819300120\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"Physics and Astronomy\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Molecular Astrophysics","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2405675819300120","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"Physics and Astronomy","Score":null,"Total":0}
Theoretical investigation of methanol formation from methane water-ice cluster following ionization
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 OH bond in the water cluster followed by CH bond dissociation and formation of CO bond. The timescale of the initial step, which is dissociation of OH bond, has been computed as 50 femtosecond in this article.
期刊介绍：
Molecular Astrophysics is a peer-reviewed journal containing full research articles, selected review articles, and thematic issues. Molecular Astrophysics is a new journal where researchers working in planetary and exoplanetary science, astrochemistry, astrobiology, spectroscopy, physical chemistry and chemical physics can meet and exchange their ideas. Understanding the origin and evolution of interstellar and circumstellar molecules is key to understanding the Universe around us and our place in it and has become a fundamental goal of modern astrophysics. Molecular Astrophysics aims to provide a platform for scientists studying the chemical processes that form and dissociate molecules, and control chemical abundances in the universe, particularly in Solar System objects including planets, moons, and comets, in the atmospheres of exoplanets, as well as in regions of star and planet formation in the interstellar medium of galaxies. Observational studies of the molecular universe are driven by a range of new space missions and large-scale scale observatories opening up. With the Spitzer Space Telescope, the Herschel Space Observatory, the Atacama Large Millimeter/submillimeter Array (ALMA), NASA''s Kepler mission, the Rosetta mission, and more major future facilities such as NASA''s James Webb Space Telescope and various missions to Mars, the journal taps into the expected new insights and the need to bring the various communities together on one platform. The journal aims to cover observational, laboratory as well as computational results in the galactic, extragalactic and intergalactic areas of our universe.
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