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题名: Efficient quantum calculation of the vibrational states of acetylene
作者: Zhang, Zhijun1;  Li, Bin1;  Shen, Zhitao1;  Ren, Yinghui1;  Bian, Wensheng1
关键词: Quantum dynamics ;  Acetylene vibrational state ;  Normal-to-local mode transition ;  Ideal scaling
刊名: CHEMICAL PHYSICS
发表日期: 2012-05-25
DOI: 10.1016/j.chemphys.2012.01.010
卷: 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
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.
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
语种: 英语
WOS记录号: WOS:000304198200001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143054
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, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China

Recommended Citation:
Zhang, Zhijun,Li, Bin,Shen, Zhitao,et al. Efficient quantum calculation of the vibrational states of acetylene[J]. CHEMICAL PHYSICS,2012,400:1-7.
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