ICCAS OpenIR
Ab initio study of the reaction between N2O5 and H2O
Xu, SC
2000
Source PublicationACTA CHIMICA SINICA
ISSN0567-7351
Volume58Issue:8Pages:953-957
AbstractIn the process of ozone hole formation, polar stratospheric clouds (PSCs) play an essential role, To understand the formation and the character of PSCs, we have carried out quantum chemical calculations on the N5O5 + H2O reaction system, using different calculation methods, At the QCISD(T)//MP2/6-311 G(d,p) level, it is found that for the gas-phase reaction Delta H-0 = -39.5kJ.mol(-1), Delta G(0) = -36.1kJ.mol(-1), E-a = 88.2kJ.mol(-1) at 298K, respectively, These results are consistent with the facile hydrolysis of N2O5 by moisture.
KeywordAb Initio N2o5 Chemical Reaction
Indexed BySCI
Language英语
WOS IDWOS:000089003400005
PublisherSCIENCE PRESS
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/75978
Collection中国科学院化学研究所
Corresponding AuthorXu, SC
Affiliation1.Peking Univ, Coll Chem & Mol Engn, Beijing 100871, Peoples R China
2.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Xu, SC. Ab initio study of the reaction between N2O5 and H2O[J]. ACTA CHIMICA SINICA,2000,58(8):953-957.
APA Xu, SC.(2000).Ab initio study of the reaction between N2O5 and H2O.ACTA CHIMICA SINICA,58(8),953-957.
MLA Xu, SC."Ab initio study of the reaction between N2O5 and H2O".ACTA CHIMICA SINICA 58.8(2000):953-957.
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