Quantum wavepacket calculation for the ion molecule reaction N++H2→NH++H

Y. C. Zhang, L. X. Zhan, Q. G. Zhang, W. Zhu, John Zhang

Research output: Contribution to journalArticle

Abstract

The TD quantum wavepacket method has been applied to study the dynamics of ion molecule reaction of N+ + H2 on the WSS (Wilhelmsson, Siegbahn and Schinke) potential energy surface. Total reaction probabilities for the N+ + H2 reaction are calculated as a function of translational energy for a number of rotational states of H2. The reaction probability from the ground states show numerous narrow resonances that are typically on the order of several picoseconds as well as a threshold energy due to endothermicity of the reaction.

Original languageEnglish (US)
Pages (from-to)27-32
Number of pages6
JournalChemical Physics Letters
Volume300
Issue number1-2
StatePublished - Jan 29 1999

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Ions
Potential energy surfaces
Molecules
Ground state
molecules
ions
rotational states
potential energy
ground state
thresholds
energy

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

Zhang, Y. C., Zhan, L. X., Zhang, Q. G., Zhu, W., & Zhang, J. (1999). Quantum wavepacket calculation for the ion molecule reaction N++H2→NH++H. Chemical Physics Letters, 300(1-2), 27-32.

Quantum wavepacket calculation for the ion molecule reaction N++H2→NH++H. / Zhang, Y. C.; Zhan, L. X.; Zhang, Q. G.; Zhu, W.; Zhang, John.

In: Chemical Physics Letters, Vol. 300, No. 1-2, 29.01.1999, p. 27-32.

Research output: Contribution to journalArticle

Zhang, YC, Zhan, LX, Zhang, QG, Zhu, W & Zhang, J 1999, 'Quantum wavepacket calculation for the ion molecule reaction N++H2→NH++H', Chemical Physics Letters, vol. 300, no. 1-2, pp. 27-32.
Zhang, Y. C. ; Zhan, L. X. ; Zhang, Q. G. ; Zhu, W. ; Zhang, John. / Quantum wavepacket calculation for the ion molecule reaction N++H2→NH++H. In: Chemical Physics Letters. 1999 ; Vol. 300, No. 1-2. pp. 27-32.
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