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Efficient quantum calculation of the vibrational states of acetylene
Zhang, Zhijun; Li, Bin; Shen, Zhitao; Ren, Yinghui; Bian, Wensheng
关键词Quantum Dynamics Acetylene Vibrational State Normal-to-local Mode Transition Ideal Scaling
刊名CHEMICAL PHYSICS
2012-05-25
DOI10.1016/j.chemphys.2012.01.010
400页:1-7
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
关键词[WOS]PHASE-SPACE OPTIMIZATION ; DISCRETE VARIABLE REPRESENTATION ; SPECTRAL TRANSFORM METHOD ; POTENTIAL-ENERGY SURFACE ; BENDING DYNAMICS ; MOLECULAR VIBRATIONS ; REACTIVE SCATTERING ; PLANAR ACETYLENE ; 3-BODY SYSTEMS ; WAVE-FUNCTIONS
英文摘要We present full-dimensional quantum mechanical calculations of the vibrational states of acetylene. The calculation scheme is a combination of several methods. The molecular Hamiltonian is represented in CH-CH diatom-diatom Jacobi coordinates. Phase space optimized discrete variable representation is used to construct effective one-dimensional basis functions for radial coordinates, and a basis contraction strategy is applied to angular coordinates. Parity and diatom-diatom permutation symmetry are exploited. The final Hamiltonian matrix is sparse, and an iterative technique combined with an efficient preconditioner is employed to calculate the eigenvalues within desired spectral windows. It is shown that our computation is efficient and accurate, and nearly ideal scaling with respect to increasing energy is achieved. (C) 2012 Elsevier B.V. All rights reserved.
语种英语
WOS记录号WOS:000304198200001
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被引频次:7[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/143054
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China
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Zhang, Zhijun,Li, Bin,Shen, Zhitao,et al. Efficient quantum calculation of the vibrational states of acetylene[J]. CHEMICAL PHYSICS,2012,400:1-7.
APA Zhang, Zhijun,Li, Bin,Shen, Zhitao,Ren, Yinghui,&Bian, Wensheng.(2012).Efficient quantum calculation of the vibrational states of acetylene.CHEMICAL PHYSICS,400,1-7.
MLA Zhang, Zhijun,et al."Efficient quantum calculation of the vibrational states of acetylene".CHEMICAL PHYSICS 400(2012):1-7.
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