Rate constant calculations of the C2 + HCN → CCCN+H addition via the Master Equation
The addition of C 2 to HCN is of relevant interest in astrochemistry. We studied the pathways of this addition to produce CCCN and estimated its reaction rate using the Master Equation in the circumstellar environment. From the results of this study, it was possible to show that a different pathway...
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| Veröffentlicht in: | Journal of molecular modeling 2017-04, Vol.23 (4), p.1-8, Article 143 |
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| creator | da Silva, Washington Barbosa Albernaz, Alessandra F. Barreto, Patricia R. P. Correa, Eberth |
| description | The addition of C
2
to HCN is of relevant interest in astrochemistry. We studied the pathways of this addition to produce CCCN and estimated its reaction rate using the Master Equation in the circumstellar environment. From the results of this study, it was possible to show that a different pathway in the Surface Potential Energy-PES can also be investigated. In a circumstellar envelop environment, with temperatures varying between 1000 K and 2000 K, the abundances of these species are favorable to this kind of addition, and our branching ratio for the rate constant showed that the new pathway is more favorable in comparison with other possibilities for this range of temperatures in this environment, and must be taken into account in any computation of the rate constant.
Graphical Abstract
Branching ratios of pathways involved in the C2 + HCN → CCCN+H addition, at a temperature range of 1000–2000 K |
| doi_str_mv | 10.1007/s00894-017-3305-0 |
| format | Article |
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2
to HCN is of relevant interest in astrochemistry. We studied the pathways of this addition to produce CCCN and estimated its reaction rate using the Master Equation in the circumstellar environment. From the results of this study, it was possible to show that a different pathway in the Surface Potential Energy-PES can also be investigated. In a circumstellar envelop environment, with temperatures varying between 1000 K and 2000 K, the abundances of these species are favorable to this kind of addition, and our branching ratio for the rate constant showed that the new pathway is more favorable in comparison with other possibilities for this range of temperatures in this environment, and must be taken into account in any computation of the rate constant.
Graphical Abstract
Branching ratios of pathways involved in the C2 + HCN → CCCN+H addition, at a temperature range of 1000–2000 K</description><identifier>ISSN: 1610-2940</identifier><identifier>EISSN: 0948-5023</identifier><identifier>DOI: 10.1007/s00894-017-3305-0</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Astrochemistry ; Characterization and Evaluation of Materials ; Chemistry ; Chemistry and Materials Science ; Computer Appl. in Life Sciences ; Computer Applications in Chemistry ; Molecular Medicine ; Original Paper ; Potential energy ; Theoretical and Computational Chemistry ; VI Symposium on Electronic Structure and Molecular Dynamics – VI SeedMol</subject><ispartof>Journal of molecular modeling, 2017-04, Vol.23 (4), p.1-8, Article 143</ispartof><rights>Springer-Verlag Berlin Heidelberg 2017</rights><rights>Copyright Springer Science & Business Media 2017</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c2640-f27b5cd31cf6064e52c309dc4f981fdbf15d480211cede30ccbdb0543abb1aa63</citedby><cites>FETCH-LOGICAL-c2640-f27b5cd31cf6064e52c309dc4f981fdbf15d480211cede30ccbdb0543abb1aa63</cites><orcidid>0000-0002-6373-9561</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s00894-017-3305-0$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00894-017-3305-0$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27903,27904,41467,42536,51297</link.rule.ids></links><search><creatorcontrib>da Silva, Washington Barbosa</creatorcontrib><creatorcontrib>Albernaz, Alessandra F.</creatorcontrib><creatorcontrib>Barreto, Patricia R. P.</creatorcontrib><creatorcontrib>Correa, Eberth</creatorcontrib><title>Rate constant calculations of the C2 + HCN → CCCN+H addition via the Master Equation</title><title>Journal of molecular modeling</title><addtitle>J Mol Model</addtitle><description>The addition of C
2
to HCN is of relevant interest in astrochemistry. We studied the pathways of this addition to produce CCCN and estimated its reaction rate using the Master Equation in the circumstellar environment. From the results of this study, it was possible to show that a different pathway in the Surface Potential Energy-PES can also be investigated. In a circumstellar envelop environment, with temperatures varying between 1000 K and 2000 K, the abundances of these species are favorable to this kind of addition, and our branching ratio for the rate constant showed that the new pathway is more favorable in comparison with other possibilities for this range of temperatures in this environment, and must be taken into account in any computation of the rate constant.
Graphical Abstract
Branching ratios of pathways involved in the C2 + HCN → CCCN+H addition, at a temperature range of 1000–2000 K</description><subject>Astrochemistry</subject><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Computer Appl. in Life Sciences</subject><subject>Computer Applications in Chemistry</subject><subject>Molecular Medicine</subject><subject>Original Paper</subject><subject>Potential energy</subject><subject>Theoretical and Computational Chemistry</subject><subject>VI Symposium on Electronic Structure and Molecular Dynamics – VI SeedMol</subject><issn>1610-2940</issn><issn>0948-5023</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2017</creationdate><recordtype>article</recordtype><recordid>eNp1kM1Kw0AQgBdRsNQ-gLcFL0KJzuxm83OUUK1QK4h6XTa7G01Jk3Y3EXwBH8BH9ElMWg8ieBoYvm8YPkJOES4QIL70AEkaBoBxwDmIAA7ICNIwCQQwfkhGGCEELA3hmEy8XwEAMhEJxkbk-UG1luqm9q2qW6pVpbtKtWW_oE1B21dLM0andJ4t6dfHJ82ybDmdU2VMOUD0rVQ76E751jo623Y7-YQcFarydvIzx-TpevaYzYPF_c1tdrUINItCCAoW50IbjrqIIAqtYJpDanRYpAkWJi9QmDABhqitsRy0zk0OIuQqz1GpiI_J-f7uxjXbzvpWrkuvbVWp2jadl5gkHONIJKxHz_6gq6Zzdf_dQLEEWRrznsI9pV3jvbOF3Lhyrdy7RJBDbLmPLfvYcogtoXfY3vE9W79Y9-vyv9I3DPt_qw</recordid><startdate>20170401</startdate><enddate>20170401</enddate><creator>da Silva, Washington Barbosa</creator><creator>Albernaz, Alessandra F.</creator><creator>Barreto, Patricia R. P.</creator><creator>Correa, Eberth</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0002-6373-9561</orcidid></search><sort><creationdate>20170401</creationdate><title>Rate constant calculations of the C2 + HCN → CCCN+H addition via the Master Equation</title><author>da Silva, Washington Barbosa ; Albernaz, Alessandra F. ; Barreto, Patricia R. P. ; Correa, Eberth</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c2640-f27b5cd31cf6064e52c309dc4f981fdbf15d480211cede30ccbdb0543abb1aa63</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2017</creationdate><topic>Astrochemistry</topic><topic>Characterization and Evaluation of Materials</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Computer Appl. in Life Sciences</topic><topic>Computer Applications in Chemistry</topic><topic>Molecular Medicine</topic><topic>Original Paper</topic><topic>Potential energy</topic><topic>Theoretical and Computational Chemistry</topic><topic>VI Symposium on Electronic Structure and Molecular Dynamics – VI SeedMol</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>da Silva, Washington Barbosa</creatorcontrib><creatorcontrib>Albernaz, Alessandra F.</creatorcontrib><creatorcontrib>Barreto, Patricia R. P.</creatorcontrib><creatorcontrib>Correa, Eberth</creatorcontrib><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of molecular modeling</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>da Silva, Washington Barbosa</au><au>Albernaz, Alessandra F.</au><au>Barreto, Patricia R. P.</au><au>Correa, Eberth</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Rate constant calculations of the C2 + HCN → CCCN+H addition via the Master Equation</atitle><jtitle>Journal of molecular modeling</jtitle><stitle>J Mol Model</stitle><date>2017-04-01</date><risdate>2017</risdate><volume>23</volume><issue>4</issue><spage>1</spage><epage>8</epage><pages>1-8</pages><artnum>143</artnum><issn>1610-2940</issn><eissn>0948-5023</eissn><abstract>The addition of C
2
to HCN is of relevant interest in astrochemistry. We studied the pathways of this addition to produce CCCN and estimated its reaction rate using the Master Equation in the circumstellar environment. From the results of this study, it was possible to show that a different pathway in the Surface Potential Energy-PES can also be investigated. In a circumstellar envelop environment, with temperatures varying between 1000 K and 2000 K, the abundances of these species are favorable to this kind of addition, and our branching ratio for the rate constant showed that the new pathway is more favorable in comparison with other possibilities for this range of temperatures in this environment, and must be taken into account in any computation of the rate constant.
Graphical Abstract
Branching ratios of pathways involved in the C2 + HCN → CCCN+H addition, at a temperature range of 1000–2000 K</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><doi>10.1007/s00894-017-3305-0</doi><tpages>8</tpages><orcidid>https://orcid.org/0000-0002-6373-9561</orcidid></addata></record> |
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| subjects | Astrochemistry Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Molecular Medicine Original Paper Potential energy Theoretical and Computational Chemistry VI Symposium on Electronic Structure and Molecular Dynamics – VI SeedMol |
| title | Rate constant calculations of the C2 + HCN → CCCN+H addition via the Master Equation |
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