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dc.contributor.authorZhu, R. S.en_US
dc.contributor.authorLin, M. C.en_US
dc.date.accessioned2014-12-08T15:15:21Z-
dc.date.available2014-12-08T15:15:21Z-
dc.date.issued2006-11-24en_US
dc.identifier.issn0009-2614en_US
dc.identifier.urihttp://dx.doi.org/10.1016/j.cplett.2006.10.007en_US
dc.identifier.urihttp://hdl.handle.net/11536/11527-
dc.description.abstractThe decomposition of NH4ClO4 (AP) in both gaseous and condensed phases has been studied at the CCSD(T)/6-311 + G(3df,2p)// B3LYP/6-311 + G(3df,2p) level. Formation of NH3 + HClO3 is the main channel in the gas phase with 14.2 kcal/mol enthalpy change. In solution, the enthalpy change for this channel is 29.5 kcal/mol, which is close to the sublimation activation energy, similar to 30 kcal/mol in crystalline AP. Formation of H3N-HO +ClO3 has higher enthalpy changes, 56.3 kcal/mol and 77.1 kcal/mol in the gas phase and in solution, respectively. Strong solvent effects may exist in the AP decomposition reaction. (c) 2006 Elsevier B.V. All rights reserved.en_US
dc.language.isoen_USen_US
dc.titleA computational study on the decomposition of NH4ClO4: Comparison of the gas-phase and condensed-phase resultsen_US
dc.typeArticleen_US
dc.identifier.doi10.1016/j.cplett.2006.10.007en_US
dc.identifier.journalCHEMICAL PHYSICS LETTERSen_US
dc.citation.volume431en_US
dc.citation.issue4-6en_US
dc.citation.spage272en_US
dc.citation.epage277en_US
dc.contributor.department交大名義發表zh_TW
dc.contributor.departmentNational Chiao Tung Universityen_US
dc.identifier.wosnumberWOS:000242240700011-
dc.citation.woscount7-
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