Efficient quantum calculation of the vibrational states of acetylene

	Efficient quantum calculation of the vibrational states of acetylene
	Zhang, Zhijun; Li, Bin; Shen, Zhitao; Ren, Yinghui; Bian, Wensheng
刊名	chemical physics
	2012-05-25
卷号	400 页码:1-7
关键词	Quantum dynamics Acetylene vibrational state Normal-to-local mode transition Ideal scaling
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.
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000304198200001
公开日期	2015-11-17
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/143054]
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
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
推荐引用方式 GB/T 7714	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.