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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
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2008-07-14
DOI10.1063/1.2953706
Volume129Issue:2
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordPOTENTIAL-ENERGY SURFACE ; PHASE-SPACE OPTIMIZATION ; DISCRETE-VARIABLE REPRESENTATIONS ; SPECTRAL TRANSFORM METHOD ; ACETYLENE ISOMERIZATION ; ACETYLENE/VINYLIDENE ISOMERIZATION ; PHOTOELECTRON-SPECTROSCOPY ; FILTER DIAGONALIZATION ; SCHRODINGER-EQUATION ; REACTIVE SCATTERING
AbstractFull-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.
Language英语
WOS IDWOS:000257629100012
Citation statistics
Cited Times:22[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/141014
Collection中国科学院大连化学物理研究所
Affiliation1.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
Recommended Citation
GB/T 7714
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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