An Exact Propagator for Solving the Triatomic Reactive Schrodinger Equation
文献类型：期刊论文
| 作者 | Li, Xue-ming1,2,3; Sun, Zhi-gang1,2 |
| 刊名 | CHINESE JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2017-12-01 |
| 卷号 | 30期号:6页码:761-770 |
| ISSN号 | 1674-0068 |
| 关键词 | Time-dependent Wavepacket Method Spectral Difference Spectrally Transformed Hamiltonian Exact Short Time Propagator Reactive Scattering |
| DOI | 10.1063/1674-0068/30/cjcp1711220 |
| 文献子类 | Article |
| 英文摘要 | 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+H-2 and O+O-2 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. |
| WOS关键词 | DISTRIBUTED APPROXIMATING FUNCTIONALS ; ACCELERATED PSEUDOSPECTRAL METHODS ; DISCRETE-VARIABLE REPRESENTATIONS ; HERMITIAN LINEAR-SYSTEMS ; QUANTUM TIME EVOLUTION ; DEPENDENT WAVE-PACKET ; CROSS-SECTIONS ; REACTION PROBABILITIES ; MOLECULAR-DYNAMICS ; EXCHANGE-REACTION |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| 出版者 | CHINESE PHYSICAL SOC |
| WOS记录号 | WOS:000423287900020 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/168642]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Sun, Zhi-gang |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian 116023, Peoples R China 3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li, Xue-ming,Sun, Zhi-gang. An Exact Propagator for Solving the Triatomic Reactive Schrodinger Equation[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2017,30(6):761-770. |
| APA | Li, Xue-ming,&Sun, Zhi-gang.(2017).An Exact Propagator for Solving the Triatomic Reactive Schrodinger Equation.CHINESE JOURNAL OF CHEMICAL PHYSICS,30(6),761-770. |
| MLA | Li, Xue-ming,et al."An Exact Propagator for Solving the Triatomic Reactive Schrodinger Equation".CHINESE JOURNAL OF CHEMICAL PHYSICS 30.6(2017):761-770. |
入库方式： OAI收割
来源：大连化学物理研究所
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