Structure and decomposition barrier of the ethyldiazenyl radical

Ching-Han Hu, Henry F. Schaefer

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

The structure and dissociation of ground-state (2A′) C2H5N2, the ethyldiazenyl radical, were studied using ab initio quantum mechanical techniques, including the self-consistent-field (SCF), single and double excitation configuration interaction (CISD), single and double excitation coupled cluster (CCSD) and single, double and perturbative triple excitation coupled cluster (CCSD(T)). The activation barrier for the decomposition of the ethyldiazenyl radical to form N2 plus C2H5 was predicted to be smaller than that of CH3N2. The tunneling frequency of C2H5N2 estimated within the Wentzel Kramers Brillouin approximation gave a tunneling rate corresponding to a lifetime of 0.3 ps for the ground vibrational state. The energetics and rate of C2H5N2 decomposition are similar to those of the methyldiazenyl radical CH3N2, and are very different from those of HN2, the lifetime of which is in the nanosecond range.

Original languageEnglish
Pages (from-to)413-418
Number of pages6
JournalJournal of Molecular Structure
Volume376
Issue number1-3
DOIs
Publication statusPublished - 1996 Jan 1

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Decomposition
Ground state
Chemical activation

All Science Journal Classification (ASJC) codes

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

Cite this

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title = "Structure and decomposition barrier of the ethyldiazenyl radical",
abstract = "The structure and dissociation of ground-state (2A′) C2H5N2, the ethyldiazenyl radical, were studied using ab initio quantum mechanical techniques, including the self-consistent-field (SCF), single and double excitation configuration interaction (CISD), single and double excitation coupled cluster (CCSD) and single, double and perturbative triple excitation coupled cluster (CCSD(T)). The activation barrier for the decomposition of the ethyldiazenyl radical to form N2 plus C2H5 was predicted to be smaller than that of CH3N2. The tunneling frequency of C2H5N2 estimated within the Wentzel Kramers Brillouin approximation gave a tunneling rate corresponding to a lifetime of 0.3 ps for the ground vibrational state. The energetics and rate of C2H5N2 decomposition are similar to those of the methyldiazenyl radical CH3N2, and are very different from those of HN2, the lifetime of which is in the nanosecond range.",
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Structure and decomposition barrier of the ethyldiazenyl radical. / Hu, Ching-Han; Schaefer, Henry F.

In: Journal of Molecular Structure, Vol. 376, No. 1-3, 01.01.1996, p. 413-418.

Research output: Contribution to journalArticle

TY - JOUR

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AU - Hu, Ching-Han

AU - Schaefer, Henry F.

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N2 - The structure and dissociation of ground-state (2A′) C2H5N2, the ethyldiazenyl radical, were studied using ab initio quantum mechanical techniques, including the self-consistent-field (SCF), single and double excitation configuration interaction (CISD), single and double excitation coupled cluster (CCSD) and single, double and perturbative triple excitation coupled cluster (CCSD(T)). The activation barrier for the decomposition of the ethyldiazenyl radical to form N2 plus C2H5 was predicted to be smaller than that of CH3N2. The tunneling frequency of C2H5N2 estimated within the Wentzel Kramers Brillouin approximation gave a tunneling rate corresponding to a lifetime of 0.3 ps for the ground vibrational state. The energetics and rate of C2H5N2 decomposition are similar to those of the methyldiazenyl radical CH3N2, and are very different from those of HN2, the lifetime of which is in the nanosecond range.

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