Ab initio study of the H + ClONO2 reaction

Xiaofang Chen, Xin Zhang, Keli Han, António J.C. Varandas

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The mechanism of the H + ClONO2 reaction is examined by performing QCISD calculations at geometries optimized at the MP2 level. Each of the six reaction channels involves stereoisomeric transition states that have identical energy barriers. The lowest energy barrier is 24.2 kcal mol-1 for the indirect metathetical pathway leading to OH + cis-ClONO, being the corresponding rate constant calculated employing TST theory. The NO2-elimination channel and the indirect metathetical pathway leading to OH + trans-ClONO should compete with each other as they have barriers of 24.8 and 25.1 kcal mol-1. For Cl-substitution, Cl-abstraction, and N-attack, the barriers are 27.4, 35.1, and 41.3 kcal mol-1.

Original languageEnglish (US)
Pages (from-to)453-459
Number of pages7
JournalChemical Physics Letters
Volume421
Issue number4-6
DOIs
StatePublished - Apr 15 2006

Fingerprint

Energy barriers
Rate constants
Substitution reactions
Geometry
attack
elimination
substitutes
energy
geometry

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Chen, Xiaofang ; Zhang, Xin ; Han, Keli ; Varandas, António J.C. / Ab initio study of the H + ClONO2 reaction. In: Chemical Physics Letters. 2006 ; Vol. 421, No. 4-6. pp. 453-459.
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Ab initio study of the H + ClONO2 reaction. / Chen, Xiaofang; Zhang, Xin; Han, Keli; Varandas, António J.C.

In: Chemical Physics Letters, Vol. 421, No. 4-6, 15.04.2006, p. 453-459.

Research output: Contribution to journalArticle

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