Please use this identifier to cite or link to this item: https://doi.org/10.1126/science.290.5493.961
DC FieldValue
dc.titleFirst-principles theory for the H + H2O, D2O reactions
dc.contributor.authorZhang, D.H.
dc.contributor.authorCollins, M.A.
dc.contributor.authorLee, S.-Y.
dc.date.accessioned2014-10-16T08:28:46Z
dc.date.available2014-10-16T08:28:46Z
dc.date.issued2000-11-03
dc.identifier.citationZhang, D.H., Collins, M.A., Lee, S.-Y. (2000-11-03). First-principles theory for the H + H2O, D2O reactions. Science 290 (5493) : 961-963. ScholarBank@NUS Repository. https://doi.org/10.1126/science.290.5493.961
dc.identifier.issn00368075
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/93819
dc.description.abstractA full quantum dynamical study of the reactions of a hydrogen atom with water, on an accurate ab initio potential energy surface, is reported. The theoretical results are compared with available experimental data for the exchange and abstraction reactions in H + D2O and H + H2O. Clear agreement between theory and experiment is revealed for available thermal rate coefficients and the effects of vibrational excitation of the reactants. The excellent agreement between experiment and theory on integral cross sections for the exchange reaction is unprecedented beyond atom-diatom reactions. However, the experimental cross sections for abstraction are larger than the theoretical values by more than a factor of 10. Further experiments are required to resolve this.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1126/science.290.5493.961
dc.sourceScopus
dc.typeArticle
dc.contributor.departmentCHEMISTRY
dc.contributor.departmentCOMPUTATIONAL SCIENCE
dc.description.doi10.1126/science.290.5493.961
dc.description.sourcetitleScience
dc.description.volume290
dc.description.issue5493
dc.description.page961-963
dc.description.codenSCIEA
dc.identifier.isiut000165103200042
Appears in Collections:Staff Publications

Show simple item record
Files in This Item:
There are no files associated with this item.

SCOPUSTM   
Citations

185
checked on Oct 16, 2020

WEB OF SCIENCETM
Citations

188
checked on Oct 8, 2020

Page view(s)

65
checked on Oct 11, 2020

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.