Ab initio potential energy surface for the reactions between H₂O and H
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Bettens, Ryan P. A.; Collins, Michael A.; Jordan, Meredith J. T.; Zhang, Dong H.
Description
Interpolatedab initiopotential energy surfaces which describe abstraction and exchange reactions in collisions of hydrogen and water are reported. The electronic structure calculations are performed at the QCISD(T) level of theory, with an additivity approximation. A sufficiently large basis set is required to describe the Rydberg character of the electronic state for molecular configurations which are important for the exchange process. Classical and quantum dynamics calculations on the...[Show more]
dc.contributor.author | Bettens, Ryan P. A. | |
---|---|---|
dc.contributor.author | Collins, Michael A. | |
dc.contributor.author | Jordan, Meredith J. T. | |
dc.contributor.author | Zhang, Dong H. | |
dc.date.accessioned | 2015-10-16T03:19:11Z | |
dc.date.available | 2015-10-16T03:19:11Z | |
dc.identifier.issn | 0021-9606 | |
dc.identifier.uri | http://hdl.handle.net/1885/15943 | |
dc.description.abstract | Interpolatedab initiopotential energy surfaces which describe abstraction and exchange reactions in collisions of hydrogen and water are reported. The electronic structure calculations are performed at the QCISD(T) level of theory, with an additivity approximation. A sufficiently large basis set is required to describe the Rydberg character of the electronic state for molecular configurations which are important for the exchange process. Classical and quantum dynamics calculations on the surfaces are presented. | |
dc.description.sponsorship | Zhang acknowledges partial support from the Academic Research Grant No. RP3991603, The National University of Singapore. | |
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 16/10/15). 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/10.1063/1.481657 | |
dc.source | The Journal of Chemical Physics | |
dc.subject | Keywords: Approximation theory; Electron energy levels; Hydrogen; Interpolation; Molecular dynamics; Rate constants; Water; Potential energy surfaces (PES); Rydberg characters; Substitution reactions | |
dc.title | Ab initio potential energy surface for the reactions between H₂O and H | |
dc.type | Journal article | |
local.description.notes | Imported from ARIES | |
local.description.refereed | Yes | |
local.identifier.citationvolume | 112 | |
dc.date.issued | 2000-06-15 | |
local.identifier.absfor | 030703 | |
local.identifier.ariespublication | MigratedxPub20499 | |
local.publisher.url | https://www.aip.org/ | |
local.type.status | Published Version | |
local.contributor.affiliation | Bettens, Ryan, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University | |
local.contributor.affiliation | Collins, Michael, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University | |
local.contributor.affiliation | Jordan, Meredith, College of Physical and Mathematical Sciences, CPMS Research School of Chemistry, RSC General, The Australian National University | |
local.contributor.affiliation | Zhang, Dong Hui, National University of Singapore, Singapore | |
local.bibliographicCitation.issue | 23 | |
local.bibliographicCitation.startpage | 10162 | |
local.bibliographicCitation.lastpage | 10172 | |
local.identifier.doi | 10.1063/1.481657 | |
dc.date.updated | 2015-12-12T08:57:00Z | |
local.identifier.scopusID | 2-s2.0-0033690639 | |
Collections | ANU Research Publications |
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