摘要
结合谱变换哈密顿的Crank-Nicholson(SCN)[1]方法和拉格朗日分布函数微分近似(DAF)[2]方法,我们提出了一种新型的传播子,用以求解三原子动力学反应的薛定谔方程。我们将这种传播子用到了H+H_2的散射反应计算中,计算结果表明,此传播子可以在得到稀疏矩阵的同时,实现了高精度的大步长的波包传播,这样提高了波包传播过程中的计算效率。
Combine the idea of spectrally transformed Hamiltonian of Crank-Nicholson scheme and the Lagrange distribute approximating functional(LDAF) approach of spectral difference method for solving the time-dependent schr?dinger equation, we develop a new propagator.This propagator can achieve both matrix sparsity and can propagator wave packet with arbitrarily large time step sizes.As examples,the collision energy-dependent probability of the triatomic H+H_2 reaction is calculated..
引文
[1]Z.Sun,W.Yang,J.Chem.Phys.2011,134:041101.
[2]D.A.Mazziotti,Chemical Physics Letters,1999,299:473