Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.cplett.2005.01.010
Title: Thermochemistry of reactive nitrogen oxide species and reaction enthalpies for decomposition of ONOO- and ONOOH
Authors: Mak, A.M.
Wong, M.W. 
Issue Date: 14-Feb-2005
Citation: Mak, 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
Abstract: The 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.
Source Title: Chemical Physics Letters
URI: http://scholarbank.nus.edu.sg/handle/10635/95302
ISSN: 00092614
DOI: 10.1016/j.cplett.2005.01.010
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