×

Computation of quasiclassical trajectories by symplectic algorithm for the \(N(^4S)+O_2(X^3\Sigma^-_g)\to NO(X^2\Phi)+O(^3P)\) reaction system. (English) Zbl 1067.92067

Summary: Computation of quasiclassical trajectories for the \[ N(^4S)+O_2(X^3\Sigma^-_g)\to NO(X^2\Phi)+O(^3P) \] atmospheric reaction system, based on a new ground potential energy surface reported by R. Sayós et al. [J. Chem. Phys. 117, 670 ff (2002)], has been performed in this work by means of both the fourth-order explicit symplectic algorithm (S4) and the fourth-order Runge-Kutta scheme (RK4), and then the computed results of two schemes are compared. It is shown that RK4 cannot preserve energy conservation and symplectic structure of the reaction system, which results in the bad veracity of the trajectory calculations. RK4 cannot rightly reflect both the colliding mode and the reaction mode of the trajectories. Moreover, the amplitudes of vibration of the reactant molecule and the product molecule become gradually small with the time increasing, and their rotation-vibrational levels in fact vary during the integration. For these reasons, RK4 cannot assure the accuracy of the quasiclassical trajectory (QCT) study of the atmospheric reaction. However, S4 maintains these characteristics and can actually describe the circumstance of the reaction system. S4 is better than RK4 prospective in the QCT study of the chemical reaction.

MSC:

92E20 Classical flows, reactions, etc. in chemistry
PDFBibTeX XMLCite
Full Text: DOI

References:

[1] L.M. Raff and D.L. Thompson, Theory of Chemical Reaction Dynamics, Vol. III, ed. M. Bear, (Florida: CRC Press, Inc. Boca Raton, FL 1985), 1. pp
[2] L.M. Raff and D.L. Thompson, Theory of Chemical Reaction Dynamics, Vol. III, ed. M. Bear (Florida: CRC Press, Inc. Boca Raton, 1985), 8. pp
[5] K. Feng, in: Proceedings of the 1984 Beijing Symposium on Differential Geometry and Differential Equations Computation of Partial Differential Equations, ed. K. Feng (Science Press, Beijing, 1985), 42. pp · Zbl 0646.00006
[8] K. Feng, in: Proceedings of the 1st China?Japan Conference on Numerical Mathematics (World Scientific, Beijing, 1992; Singapore, 1993)
[14] P. Warneck, Chemistry of the Natural Atmosphere, chap. 3 (Academic, San Diego, 1998)
This reference list is based on information provided by the publisher or from digital mathematics libraries. Its items are heuristically matched to zbMATH identifiers and may contain data conversion errors. In some cases that data have been complemented/enhanced by data from zbMATH Open. This attempts to reflect the references listed in the original paper as accurately as possible without claiming completeness or a perfect matching.