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High‐order symplectic integration in quasi‐classical trajectory simulation: Case study for O( 1 D) + H 2
Author(s) -
Zhang Xin,
Han KeLi
Publication year - 2006
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20929
Subject(s) - symplectic geometry , integrator , symplectic integrator , order (exchange) , trajectory , mathematics , variational integrator , physics , mathematical physics , mathematical analysis , quantum mechanics , symplectic manifold , finance , voltage , economics
Classical trajectory calculations for the O( 1 D) + H 2 reaction system are employed to assess the effectiveness of the symplectic integrators. The sixth‐order symplectic integrator has been found to be the most suitable method for the quasi‐classical trajectory calculation of a long‐lived complex‐forming reaction system. In comparison with the traditional fourth‐order Runge–Kutta initialized fourth‐order Admas–Moulton–Hamming predictor‐corrector integrator (RK4‐AMH4), the sixth‐order symplectic integrator is six times less computationally expensive and exhibits better energy conservation. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006