Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/12867
DC FieldValueLanguage
dc.contributor.authorChu, Tian-Shu-
dc.contributor.authorHan, Ke-Li-
dc.contributor.authorVarandas, António J. C.-
dc.date.accessioned2010-03-12T10:36:03Z-
dc.date.available2010-03-12T10:36:03Z-
dc.date.issued2006-
dc.identifier.citationThe Journal of Physical Chemistry A. 110:4 (2006) 1666-1671en_US
dc.identifier.issn1089-5639-
dc.identifier.urihttp://hdl.handle.net/10316/12867-
dc.description.abstractWe report a dynamics study of the reaction N(2D) + H2 (v=0, j=0−5) → NH + H using the time-dependent quantum wave packet method and a recently reported single-sheeted double many-body expansion potential energy surface for NH2(12A‘‘) which has been modeled from accurate ab initio multireference configuration-interaction calculations. The calculated probabilities for (v=0, j=0−5) are shown to display resonance structures, a feature also visible to some extent in the calculated total cross sections for (v=0, j=0). A comparison between the calculated centrifugal-sudden and coupled-channel reaction probabilities validate the former approximation for the title system. Rate constants calculated using a uniform J-shifting scheme and averaged over a Boltzmann distribution of rotational states are shown to be in good agreement with the available experimental values. Comparisons with other theoretical results are also madeen_US
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.rightsopenAccessen_US
dc.titleA Quantum Wave Packet Dynamics Study of the N(2D) + H2 Reactionen_US
dc.typearticleen_US
dc.identifier.doi10.1021/jp054572n-
item.fulltextCom Texto completo-
item.grantfulltextopen-
item.languageiso639-1en-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.orcid0000-0003-1501-3317-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
Files in This Item:
File Description SizeFormat
A Quantum Wave Packet Dynamics Study.pdf136.49 kBAdobe PDFView/Open
Show simple item record

WEB OF SCIENCETM
Citations

67
checked on Aug 2, 2022

Page view(s) 50

370
checked on Sep 29, 2022

Download(s)

287
checked on Sep 29, 2022

Google ScholarTM

Check

Altmetric

Altmetric


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