Interpolated potential energy surfaces and dynamics for atom exchange between H and H⁺₃, and D and H⁺₃
| dc.contributor.author | Moyano, Gloria E. | |
| dc.contributor.author | Pearson, David | |
| dc.contributor.author | Collins, Michael A. | |
| dc.date.accessioned | 2015-10-08T00:51:39Z | |
| dc.date.available | 2015-10-08T00:51:39Z | |
| dc.date.issued | 2004-12-22 | |
| dc.date.updated | 2015-12-12T08:11:11Z | |
| dc.description.abstract | Two ab initio interpolated potential energy surfaces have been constructed to study the dynamics of atomic hydrogen/deuterium exchange in collisions of H(3)(+) with H (D). One of the surfaces is based on energy calculations using quadratic configuration interaction with single and double excitations. The second includes a perturbative treatment of the triple excitations and an additive correction for basis set deficiency. Results from classical dynamics simulation of the exchange reaction on these surfaces are presented and discussed. | |
| dc.identifier.issn | 0021-9606 | en_AU |
| dc.identifier.uri | http://hdl.handle.net/1885/15804 | |
| dc.publisher | American Institute of Physics | |
| 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 8/10/15). Copyright 2004 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/10.1063/1.1810479 | |
| dc.source | The Journal of Chemical Physics | |
| dc.subject | Keywords: Atoms; Calculations; Computer simulation; Deuterium; Perturbation techniques; Potential energy; Surface properties; Double excitations; Perturbative treatments; Potential energy surfaces; Hydrogen | |
| dc.title | Interpolated potential energy surfaces and dynamics for atom exchange between H and H⁺₃, and D and H⁺₃ | |
| dc.type | Journal article | |
| local.bibliographicCitation.issue | 24 | en_AU |
| local.bibliographicCitation.lastpage | 12401 | |
| local.bibliographicCitation.startpage | 12396 | en_AU |
| local.contributor.affiliation | Moyano, Gloria, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University | en_AU |
| local.contributor.affiliation | Pearson, David, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University | 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.authoruid | U4051191 | en_AU |
| local.description.notes | Imported from ARIES | en_AU |
| local.description.refereed | Yes | |
| local.identifier.absfor | 030703 | en_AU |
| local.identifier.ariespublication | MigratedxPub15271 | en_AU |
| local.identifier.citationvolume | 121 | en_AU |
| local.identifier.doi | 10.1063/1.1810479 | en_AU |
| local.identifier.scopusID | 2-s2.0-22944472092 | |
| local.identifier.uidSubmittedBy | u3488905 | en_AU |
| local.publisher.url | https://www.aip.org/ | en_AU |
| local.type.status | Published Version | en_AU |
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