Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10403
DC FieldValueLanguage
dc.contributor.authorSzichman, H.-
dc.contributor.authorVarandas, A. J. C.-
dc.date.accessioned2009-06-29T09:25:13Z-
dc.date.available2009-06-29T09:25:13Z-
dc.date.issued1999-04-01-
dc.identifier.citationThe Journal of Physical Chemistry A. 103:13 (1999) 1967-1971en_US
dc.identifier.issn1089-5639-
dc.identifier.urihttp://hdl.handle.net/10316/10403-
dc.description.abstractThree-dimensional quantum dynamics computations of cross sections and rate constants for the atmospheric reaction H + O3 → O2 + OH are presented. Using a novel elastic optimum angle adiabatic approach published in a previous paper (Varandas, A. J. C.; Szichman, H. Chem. Phys. Lett. 1998, 295, 113), the calculated cross sections cover the range of translational energies 0.035 ≤ Etr/eV ≤ 0.300. Applications of the new approach using both single-path and multiple-path schemes are reported. The results are compared with available classical trajectory and infinite-order-sudden-approximation results. It may be concluded that the calculations obtained from the single-path model give an improved agreement with respect to the sudden ones when compared with the classical trajectory results. In turn, the quantum elastic optimum angle adiabatic multiple-path results show excellent agreement with the same classical results.en_US
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.rightsopenAccesseng
dc.titleApproximate Quantum Mechanical Cross Sections and Rate Constants for the H + O3 Atmospheric Reaction Using Novel Elastic Optimum Angle Adiabatic Approachesen_US
dc.typearticleen_US
dc.identifier.doi10.1021/jp984434g-
item.languageiso639-1en-
item.fulltextCom Texto completo-
item.grantfulltextopen-
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
Approximate Quantum Mechanical Cross Sections.pdf69.02 kBAdobe PDFView/Open
Show simple item record

WEB OF SCIENCETM
Citations 5

17
checked on Aug 2, 2021

Page view(s)

178
checked on Jul 27, 2021

Download(s)

99
checked on Jul 27, 2021

Google ScholarTM

Check

Altmetric

Altmetric


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