Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.cplett.2005.01.010
DC FieldValue
dc.titleThermochemistry of reactive nitrogen oxide species and reaction enthalpies for decomposition of ONOO- and ONOOH
dc.contributor.authorMak, A.M.
dc.contributor.authorWong, M.W.
dc.date.accessioned2014-10-16T08:46:12Z
dc.date.available2014-10-16T08:46:12Z
dc.date.issued2005-02-14
dc.identifier.citationMak, A.M., Wong, M.W. (2005-02-14). Thermochemistry of reactive nitrogen oxide species and reaction enthalpies for decomposition of ONOO- and ONOOH. Chemical Physics Letters 403 (1-3) : 192-197. ScholarBank@NUS Repository. https://doi.org/10.1016/j.cplett.2005.01.010
dc.identifier.issn00092614
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/95302
dc.description.abstractThe standard enthalpies of formation (ΔHf298°) of a set of 16 biologically relevant reactive nitrogen oxide species were calculated using CBS-Q, CBS-QB3, CBS-APNO, G3 and G3X levels of theory. The G3 method gives the smallest mean absolute deviation of 5.1 kJ mol-1, compared with available experimental (ΔHf298°) values. Enthalpies of three reactions related to decomposition of ONOO- and ONOOH were also examined with various levels of theory. Large discrepancies are found for thermochemical results involving ONOO- using the CBS-APNO and CBS-RAD methods. This is due to the use of inadequate geometry predicted by the QCISD theory. © 2005 Elsevier B.V. All rights reserved.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1016/j.cplett.2005.01.010
dc.sourceScopus
dc.typeArticle
dc.contributor.departmentCHEMISTRY
dc.description.doi10.1016/j.cplett.2005.01.010
dc.description.sourcetitleChemical Physics Letters
dc.description.volume403
dc.description.issue1-3
dc.description.page192-197
dc.description.codenCHPLB
dc.identifier.isiut000226934300033
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