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An Exact Propagator for Solving the Triatomic Reactive Schrödinger Equation
An Exact Propagator for Solving the Triatomic Reactive Schrödinger Equation
- 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.
- Subjects :
- Physics
Hamiltonian matrix
010304 chemical physics
Preconditioner
Scattering
Triatomic molecule
Mathematical analysis
Propagator
010402 general chemistry
01 natural sciences
0104 chemical sciences
Schrödinger equation
symbols.namesake
0103 physical sciences
symbols
Physical and Theoretical Chemistry
Hamiltonian (quantum mechanics)
Linear equation
Subjects
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