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一种精确求解三原子反应散射的传播子
李学明,孙志刚*
作者单位E-mail
李学明 中国科学院大连化学物理研究所, 分子反应动力学国家重点实验室和理论与计算化学中心, 大连 116023;中国科学院大学, 北京 100049  
孙志刚* 中国科学院大连化学物理研究所, 分子反应动力学国家重点实验室和理论与计算化学中心, 大连 116023 zsun@dicp.ac.cn 
摘要:
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DOI:10.1063/1674-0068/30/cjcp1711220
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基金项目:This work was supported by the National Natural Science Foundation of China (No.21222308, No.21103187, and No.21133006), the Chinese Academy of Sciences, and the Key Research Program of the Chinese Academy of Sciences.
An Exact Propagator for Solving the Triatomic Reactive Schrödinger Equation
Xue-ming Li,Zhi-gang Sun*
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 schrödinger 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.
Key words:  Time-dependent wavepacket method  Spectral difference  Spectrally transformed Hamiltonian  Exact short time propagator  Reactive scattering