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An Exact Propagator for Solving the Triatomic Reactive Schrödinger Equation

An Exact Propagator for Solving the Triatomic Reactive Schrödinger Equation

Authors :
Zhigang Sun
Xue-ming Li
Source :
Chinese Journal of Chemical Physics. 30:761-770
Publication Year :
2017
Publisher :
AIP Publishing, 2017.

Abstract

The exact short time propagator, in a form similar to the Crank-Nicholson method but in the spirit of spectrally transformed Hamiltonian, was proposed to solve the triatomic reactive time-dependent schrodinger equation. This new propagator is exact and unconditionally convergent for calculating reactive scattering processes with large time step sizes. In order to improve the computational efficiency, the spectral difference method was applied. This resulted the Hamiltonian with elements confined in a narrow diagonal band. In contrast to our previous theoretical work, the discrete variable representation was applied and resulted in full Hamiltonian matrix. As examples, the collision energy-dependent probability of the triatomic H+H2 and O+O2 reaction are calculated. The numerical results demonstrate that this new propagator is numerically accurate and capable of propagating the wave packet with large time steps. However, the efficiency and accuracy of this new propagator strongly depend on the mathematical method for solving the involved linear equations and the choice of preconditioner.

Details

ISSN :
23272244 and 16740068
Volume :
30
Database :
OpenAIRE
Journal :
Chinese Journal of Chemical Physics
Accession number :
edsair.doi...........13b773c82d0fcc79904468d61706eb9c
Full Text :
https://doi.org/10.1063/1674-0068/30/cjcp1711220