Classical trajectory calculations for the O( 1D) + 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.
All Science Journal Classification (ASJC) codes
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry