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题名: Higher-order split operator schemes for solving the Schrodinger equation in the time-dependent wave packet method: applications to triatomic reactive scattering calculations
作者: Sun, Zhigang1, 2, 3;  Yang, Weitao3;  Zhang, Dong H.1, 2
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2012
DOI: 10.1039/c1cp22790d
卷: 14, 期:6, 页:1827-1845
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: The efficiency of the numerical propagators for solving the time-dependent Schrodinger equation in the wave packet approach to reactive scattering is of vital importance. In this Perspective, we first briefly review the propagators used in quantum reactive scattering calculations and their applications to triatomic reactions. Then we present a detailed comparison of about thirty higher-order split operator propagators for solving the Schrodinger equation with their applications to the wave packet evolution within a one-dimensional Morse potential, and the total reaction probability calculations for the H + HD, H + NH, H + O-2, and F + HD reactions. These four triatomic reactions have quite different dynamic characteristics and thus provide a comprehensive picture of the relative advantages of these higher-order propagation methods for describing reactive scattering dynamics. Our calculations reveal that the most often used second-order split operator method is typically more efficient for a direct reaction, particularly for those involving flat potential energy surfaces. However, the optimal higher-order split operator methods are more suitable for a reaction with resonances and intermediate complexes or a reaction experiencing potential energy surface with fluctuations of considerable amplitude. Three 4th-order and one 6th-order split operator methods, which are most efficient for solving reactive scattering in various conditions among the tested ones, are recommended for general applications. In addition, a brief discussion on the relative performance between the Chebyshev real wave packet method and the split operator method is given. The results in this Perspective are expected to stimulate more applications of (high-order) split operators to the quantum reactive scattering calculation and other related problems.
关键词[WOS]: POTENTIAL-ENERGY SURFACES ;  QUANTUM-MECHANICAL CALCULATION ;  ANGULAR-MOMENTUM J-GREATER-THAN-0 ;  TO-STATE REACTION ;  PRODUCT DECOUPLING METHOD ;  CORIOLIS-COUPLED QUANTUM ;  ORDINARY DIFFERENTIAL-EQUATIONS ;  STORAGE FILTER DIAGONALIZATION ;  BOUNDARY INHOMOGENEITY METHOD ;  DEGENERATE ELECTRONIC STATES
语种: 英语
WOS记录号: WOS:000299290700001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143059
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, 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.Duke Univ, Dept Chem, Durham, NC 27708 USA

Recommended Citation:
Sun, Zhigang,Yang, Weitao,Zhang, Dong H.. Higher-order split operator schemes for solving the Schrodinger equation in the time-dependent wave packet method: applications to triatomic reactive scattering calculations[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2012,14(6):1827-1845.
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