A computational study on the decomposition of NH4ClO4: Comparison of the gas-phase and condensed-phase results
| dc.citation.epage | 277 | en_US |
| dc.citation.issue | 4-6 | en_US |
| dc.citation.spage | 272 | en_US |
| dc.citation.volume | 431 | en_US |
| dc.citation.woscount | 7 | |
| dc.contributor.author | Zhu, R. S. | en_US |
| dc.contributor.author | Lin, M. C. | en_US |
| dc.contributor.department | 交大名義發表 | zh_TW |
| dc.contributor.department | National Chiao Tung University | en_US |
| dc.date.accessioned | 2014-12-08T15:15:21Z | |
| dc.date.available | 2014-12-08T15:15:21Z | |
| dc.date.issued | 2006-11-24 | en_US |
| dc.description.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, 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.identifier.doi | 10.1016/j.cplett.2006.10.007 | en_US |
| dc.identifier.issn | 0009-2614 | en_US |
| dc.identifier.journal | CHEMICAL PHYSICS LETTERS | en_US |
| dc.identifier.uri | http://dx.doi.org/10.1016/j.cplett.2006.10.007 | en_US |
| dc.identifier.uri | https://ir.lib.nycu.edu.tw/handle/11536/11527 | |
| dc.identifier.wosnumber | WOS:000242240700011 | |
| dc.language.iso | en_US | en_US |
| dc.title | A computational study on the decomposition of NH4ClO4: Comparison of the gas-phase and condensed-phase results | en_US |
| dc.type | Article | en_US |