The reaction probability and the reaction cross-section of the N( 4S)+O2(X3Σg_) → NO(X2Π)+O(3P) reaction

Jianfeng He; Jing Li

doi:10.1007/s10910-006-9220-8

The reaction probability and the reaction cross-section of the N( ⁴S)+O₂(X³Σ_g^_) → NO(X²Π)+O(³P) reaction

Jianfeng He^*, Jing Li

^*Corresponding author for this work

School of Physics

Jilin University

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

Abstract

We have presented the reaction probability and the reaction cross-section of the N(⁴S)+O₂(X³Σ_g ^_) → NO(X²Π)+O(³P) reaction by the quasi-classical trajectory (QCT) method with the fourth-order explicit symplectic algorithm (S4), based on a new ground potential energy surface. The variation of the reaction probability with the impact parameter has been analyzed in detail. And the effect of the relative translational energy, the vibrational and rotational level of O₂ molecule in the reaction cross-section of the reaction has been discussed. It has been documented by the comparison that the reaction probability and the reaction cross-section of the reaction determined in this work are more reasonable than those reported by Gilibert et al. because of employing the new ground potential energy surface and the S4 in the QCT calculation of this work.

Original language	English
Pages (from-to)	693-700
Number of pages	8
Journal	Journal of Mathematical Chemistry
Volume	43
Issue number	2
DOIs	https://doi.org/10.1007/s10910-006-9220-8
Publication status	Published - Feb 2008

Keywords

Fourth-order explicit symplectic algorithm
Quasi-classical trajectory method
Reaction cross-section
Reaction probability

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10.1007/s10910-006-9220-8

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title = "The reaction probability and the reaction cross-section of the N( 4S)+O2(X3Σg_) → NO(X2Π)+O(3P) reaction",

abstract = "We have presented the reaction probability and the reaction cross-section of the N(4S)+O2(X3Σg _) → NO(X2Π)+O(3P) reaction by the quasi-classical trajectory (QCT) method with the fourth-order explicit symplectic algorithm (S4), based on a new ground potential energy surface. The variation of the reaction probability with the impact parameter has been analyzed in detail. And the effect of the relative translational energy, the vibrational and rotational level of O2 molecule in the reaction cross-section of the reaction has been discussed. It has been documented by the comparison that the reaction probability and the reaction cross-section of the reaction determined in this work are more reasonable than those reported by Gilibert et al. because of employing the new ground potential energy surface and the S4 in the QCT calculation of this work.",

keywords = "Fourth-order explicit symplectic algorithm, Quasi-classical trajectory method, Reaction cross-section, Reaction probability",

author = "Jianfeng He and Jing Li",

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T1 - The reaction probability and the reaction cross-section of the N( 4S)+O2(X3Σg_) → NO(X2Π)+O(3P) reaction

AU - He, Jianfeng

AU - Li, Jing

PY - 2008/2

Y1 - 2008/2

N2 - We have presented the reaction probability and the reaction cross-section of the N(4S)+O2(X3Σg _) → NO(X2Π)+O(3P) reaction by the quasi-classical trajectory (QCT) method with the fourth-order explicit symplectic algorithm (S4), based on a new ground potential energy surface. The variation of the reaction probability with the impact parameter has been analyzed in detail. And the effect of the relative translational energy, the vibrational and rotational level of O2 molecule in the reaction cross-section of the reaction has been discussed. It has been documented by the comparison that the reaction probability and the reaction cross-section of the reaction determined in this work are more reasonable than those reported by Gilibert et al. because of employing the new ground potential energy surface and the S4 in the QCT calculation of this work.

AB - We have presented the reaction probability and the reaction cross-section of the N(4S)+O2(X3Σg _) → NO(X2Π)+O(3P) reaction by the quasi-classical trajectory (QCT) method with the fourth-order explicit symplectic algorithm (S4), based on a new ground potential energy surface. The variation of the reaction probability with the impact parameter has been analyzed in detail. And the effect of the relative translational energy, the vibrational and rotational level of O2 molecule in the reaction cross-section of the reaction has been discussed. It has been documented by the comparison that the reaction probability and the reaction cross-section of the reaction determined in this work are more reasonable than those reported by Gilibert et al. because of employing the new ground potential energy surface and the S4 in the QCT calculation of this work.

KW - Fourth-order explicit symplectic algorithm

KW - Quasi-classical trajectory method

KW - Reaction cross-section

KW - Reaction probability

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DO - 10.1007/s10910-006-9220-8

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SN - 0259-9791

VL - 43

SP - 693

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JO - Journal of Mathematical Chemistry

JF - Journal of Mathematical Chemistry

IS - 2

ER -

The reaction probability and the reaction cross-section of the N( ⁴S)+O₂(X³Σ_g^_) → NO(X²Π)+O(³P) reaction

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Keywords

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