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Efficient quantum calculations of vibrational states of vinylidene in full dimensionality: A scheme with combination of methods
Li, Bin1,2; Bian, Wensheng1
刊名JOURNAL OF CHEMICAL PHYSICS
2008-07-14
DOI10.1063/1.2953706
129期:2
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Physics, Atomic, Molecular & Chemical
研究领域[WOS]Physics
关键词[WOS]POTENTIAL-ENERGY SURFACE ; PHASE-SPACE OPTIMIZATION ; DISCRETE-VARIABLE REPRESENTATIONS ; SPECTRAL TRANSFORM METHOD ; ACETYLENE ISOMERIZATION ; ACETYLENE/VINYLIDENE ISOMERIZATION ; PHOTOELECTRON-SPECTROSCOPY ; FILTER DIAGONALIZATION ; SCHRODINGER-EQUATION ; REACTIVE SCATTERING
英文摘要Full-dimensional quantum calculations of vibrational states of C2H2 and C2D2 are performed in the high-energy region (above 20 400 cm(-1) relative to the acetylene minimum). The theoretical scheme is a combination of several methods. To exploit the full parity and permutation symmetry, the CC-HH diatom-diatom Jacobi coordinates are chosen; phase space optimization in combination with physical considerations is used to obtain an efficient radial discrete variable representation, whereas a basis contraction scheme is applied for angular coordinates. The preconditioned inexact spectral transform method combined with an efficient preconditioner is employed to compute eigenstates within a desired spectral window. The computation is efficient. More definite assignments on vinylidene states than previous studies are acquired using the normal mode projection; in particular, a consistent analysis of the nu(1) (symmetric CH stretch) state is provided. The computed vinylidene vibrational energy levels are in general good agreement with experiment, and several vinylidene states are reported for the first time. (c) 2008 American Institute of Physics.
语种英语
WOS记录号WOS:000257629100012
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被引频次:21[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/321008/141014
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Inst Chem, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China
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Li, Bin,Bian, Wensheng. Efficient quantum calculations of vibrational states of vinylidene in full dimensionality: A scheme with combination of methods[J]. JOURNAL OF CHEMICAL PHYSICS,2008,129(2).
APA Li, Bin,&Bian, Wensheng.(2008).Efficient quantum calculations of vibrational states of vinylidene in full dimensionality: A scheme with combination of methods.JOURNAL OF CHEMICAL PHYSICS,129(2).
MLA Li, Bin,et al."Efficient quantum calculations of vibrational states of vinylidene in full dimensionality: A scheme with combination of methods".JOURNAL OF CHEMICAL PHYSICS 129.2(2008).
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