TY - JOUR
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
UR - https://www.scopus.com/pages/publications/38549175083
U2 - 10.1007/s10910-006-9220-8
DO - 10.1007/s10910-006-9220-8
M3 - Article
AN - SCOPUS:38549175083
SN - 0259-9791
VL - 43
SP - 693
EP - 700
JO - Journal of Mathematical Chemistry
JF - Journal of Mathematical Chemistry
IS - 2
ER -