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

Y. C. Zhang; L. X. Zhan; Q. G. Zhang; W. Zhu; J. Z.H. Zhang

doi:10.1016/S0009-2614(98)01348-7

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

Y. C. Zhang, L. X. Zhan, Q. G. Zhang, W. Zhu, J. Z.H. Zhang

Chemistry

Research output: Contribution to journal › Article › peer-review

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 language	English (US)
Pages (from-to)	27-32
Number of pages	6
Journal	Chemical Physics Letters
Volume	300
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(98)01348-7
State	Published - Jan 29 1999

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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title = "Quantum wavepacket calculation for the ion molecule reaction N++H2→NH++H",

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.",

author = "Zhang, {Y. C.} and Zhan, {L. X.} and Zhang, {Q. G.} and W. Zhu and Zhang, {J. Z.H.}",

note = "Funding Information: We thank Dr. G. Nyman for providing us a copy of the WSS potential energy surface. Funding by the National Science Foundation and Petroleum Research Fund is acknowledged.",

year = "1999",

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doi = "10.1016/S0009-2614(98)01348-7",

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T1 - Quantum wavepacket calculation for the ion molecule reaction N++H2→NH++H

AU - Zhang, Y. C.

AU - Zhan, L. X.

AU - Zhang, Q. G.

AU - Zhu, W.

AU - Zhang, J. Z.H.

N1 - Funding Information: We thank Dr. G. Nyman for providing us a copy of the WSS potential energy surface. Funding by the National Science Foundation and Petroleum Research Fund is acknowledged.

PY - 1999/1/29

Y1 - 1999/1/29

N2 - 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.

AB - 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.

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

Abstract

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