Proton-transport catalysis and proton-abstraction reactions: An ab initio dynamical study of X+HOC[sup +] and XH[sup +]+CO (X=Ne, Ar, and Kr)
| dc.contributor.author | Collins, Michael A. | |
| dc.contributor.author | Petrie, Simon | |
| dc.contributor.author | Chalk, Andrew | |
| dc.contributor.author | Radom, Leo | |
| dc.date.accessioned | 2015-10-15T03:12:25Z | |
| dc.date.available | 2015-10-15T03:12:25Z | |
| dc.date.issued | 2000-04-15 | |
| dc.date.updated | 2015-12-12T08:40:52Z | |
| dc.description.abstract | Ab initiopotential energy surfaces have been constructed and used to carry out classical simulations of the reactions of X with HOC⁺ and of XH⁺ with CO (X=Ne, Ar, and Kr). The competition between rearrangement, X+HOC⁺→OCH⁺+X, and abstraction, X+HOC⁺→XH⁺+CO, has been examined, and found to favor abstraction in the cases where both processes are energetically allowed. The reaction of XH⁺ with CO is found to produce highly vibrationally excited [CHO]+ products. | |
| dc.identifier.issn | 0021-9606 | en_AU |
| dc.identifier.uri | http://hdl.handle.net/1885/15934 | |
| dc.publisher | American Institute of Physics (AIP) | |
| dc.rights | http://www.sherpa.ac.uk/romeo/issn/0021-9606..."Publishers version/PDF may be used on author's personal website, institutional website or institutional repository" from SHERPA/RoMEO site (as at 15/10/15). Copyright 2000 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics and may be found at https://doi.org/10.1063/1.481235 | |
| dc.source | The Journal of Chemical Physics | |
| dc.title | Proton-transport catalysis and proton-abstraction reactions: An ab initio dynamical study of X+HOC[sup +] and XH[sup +]+CO (X=Ne, Ar, and Kr) | |
| dc.type | Journal article | |
| local.bibliographicCitation.issue | 15 | en_AU |
| local.bibliographicCitation.lastpage | 6634 | |
| local.bibliographicCitation.startpage | 6625 | en_AU |
| local.contributor.affiliation | Collins, Michael, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University | en_AU |
| local.contributor.affiliation | Petrie, Simon, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University | en_AU |
| local.contributor.affiliation | Chalk, Andrew, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University | en_AU |
| local.contributor.affiliation | Radom, Leo, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University | en_AU |
| local.contributor.authoruid | u7801246 | en_AU |
| local.description.notes | Imported from ARIES | en_AU |
| local.description.refereed | Yes | |
| local.identifier.absfor | 030703 | en_AU |
| local.identifier.ariespublication | MigratedxPub18690 | en_AU |
| local.identifier.citationvolume | 112 | en_AU |
| local.identifier.doi | 10.1063/1.481235 | en_AU |
| local.identifier.scopusID | 2-s2.0-0000137990 | |
| local.publisher.url | https://www.aip.org/ | en_AU |
| local.type.status | Published Version | en_AU |