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学科主题: 物理化学
题名: Efficient Fourth-Order Split Operator for Solving the Triatomic Reactive Schrodinger Equation in the Time-Dependent Wavepacket Approach
作者: Li, Wentao1, 2;  Zhang, Dong H.1, 2, 3;  Sun, Zhigang1, 2, 3
通讯作者: 孙志刚
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2014-10-23
DOI: 10.1021/jp5074158
卷: 118, 期:42, 页:9801-9810
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: An efficient fourth-order split operator (named 4A6a in the main text), which was presented in the work by Blanes and Moan and was a partitioned Runge-Kutta method ( J. Comput. Appl. Math. 2002 , 142 , 313 ), is recommended for general usage in a reactive scattering calculation by the time-dependent quantum wavepacket method. This 4A6a propagator is constructed in a TVT form, that is, splitting in kinetic-potential-kinetic form, which is an optimal one among a series of higher-order split operators in examining with several typical triatomic reactive scattering processes, H + H-2, H + H-2, H + NH, H + O-2, and F + HD reactions. A detailed comparison between the performances of higher-order split operators in the VTV form, that is, splitting in a potential-kinetic-potential, which was reported by Sun et al. ( Phys. Chem. Chem. Phys. 2012 , 14 , 1827 ), and in the TVT form reported in the current work suggests that the recommended 4A6a operator in the TVT form always has good numerical efficiency. This fact may suggest that this fourth propagator in the TVT form can be safely chosen without any further examination, at least among all of the higher-order split operators tested in this work, to apply in an efficient time-dependent wavepacket numerical calculation for describing a triatomic reactive scattering process.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  DISCRETE-VARIABLE REPRESENTATIONS ;  ORDINARY DIFFERENTIAL-EQUATIONS ;  GRADIENT SYMPLECTIC ALGORITHMS ;  WAVE-PACKET METHOD ;  NUMERICAL-INTEGRATION ;  QUANTUM DYNAMICS ;  CROSS-SECTIONS ;  BASIS-SETS ;  SCATTERING
语种: 英语
WOS记录号: WOS:000343741100002
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/144295
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Univ Sci & Technol China, Synerget Innovat Ctr Quantum Informat & Quantum P, Hefei 230026, Anhui, Peoples R China

Recommended Citation:
Li, Wentao,Zhang, Dong H.,Sun, Zhigang. Efficient Fourth-Order Split Operator for Solving the Triatomic Reactive Schrodinger Equation in the Time-Dependent Wavepacket Approach[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2014,118(42):9801-9810.
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