Accurate quantum mechanical calculation for the N+OH reaction

Mao Du Chen, Bi Yu Tang, Ke Li Han, Nan Quan Lou, John Zhang

Research output: Contribution to journalArticle

Abstract

Accurate three-dimensional time-dependent quantum dynamic calculations for the N+OH reaction on the 3A″ PES were performed for the first time. The calculated initial state-selected total reaction probabilities were found to be dominated by resonance structures, and the lifetime of the resonance is in the subpicosecond time scale. The energy and state resolved reaction probabilities indicate that the probabilities are not strongly dependent either on translational energy or on the initial rotational and vibrational states. The integral reaction cross sections from the ground state were also calculated.

Original languageEnglish (US)
Pages (from-to)6852-6857
Number of pages6
JournalJournal of Chemical Physics
Volume118
Issue number15
DOIs
StatePublished - Apr 15 2003

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Ground state
rotational states
vibrational states
life (durability)
ground state
energy
cross sections

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Accurate quantum mechanical calculation for the N+OH reaction. / Chen, Mao Du; Tang, Bi Yu; Han, Ke Li; Lou, Nan Quan; Zhang, John.

In: Journal of Chemical Physics, Vol. 118, No. 15, 15.04.2003, p. 6852-6857.

Research output: Contribution to journalArticle

Chen, Mao Du ; Tang, Bi Yu ; Han, Ke Li ; Lou, Nan Quan ; Zhang, John. / Accurate quantum mechanical calculation for the N+OH reaction. In: Journal of Chemical Physics. 2003 ; Vol. 118, No. 15. pp. 6852-6857.
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