標題: A computational study on the decomposition of NH4ClO4: Comparison of the gas-phase and condensed-phase results
作者: Zhu, R. S.
Lin, M. C.
交大名義發表
National Chiao Tung University
公開日期: 24-十一月-2006
摘要: The 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.
URI: http://dx.doi.org/10.1016/j.cplett.2006.10.007
http://hdl.handle.net/11536/11527
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2006.10.007
期刊: CHEMICAL PHYSICS LETTERS
Volume: 431
Issue: 4-6
起始頁: 272
結束頁: 277
顯示於類別:期刊論文


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