A computational study on the decomposition of NH4ClO4: Comparison of the gas-phase and condensed-phase results

R. S. Zhu, Ming-Chang Lin*

*Corresponding author for this work

Research output: Contribution to journalArticle

14 Scopus citations

Abstract

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, ∼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.

Original languageEnglish
Pages (from-to)272-277
Number of pages6
JournalChemical Physics Letters
Volume431
Issue number4-6
DOIs
StatePublished - 24 Nov 2006

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