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Full-dimensional quantum dynamics study of vinylidene-acetylene isomerization: a scheme using the normal mode Hamiltonian
Ren, Yinghui1,2; Li, Bin1,2; Bian, Wensheng1
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
2011
DOI10.1039/c0cp01186j
Volume13Issue:6Pages:2052-2061
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordPOTENTIAL-ENERGY SURFACE ; PHASE-SPACE OPTIMIZATION ; COMPLEX ABSORBING POTENTIALS ; HIGHLY EFFICIENT CALCULATION ; SPECTRAL TRANSFORM METHOD ; PHOTOELECTRON-SPECTROSCOPY ; RESONANCE ENERGIES ; WAVE-FUNCTIONS ; BOUND-STATES ; REPRESENTATIONS
AbstractFull-dimensional quantum dynamics calculations of vinylidene-acetylene isomerization are performed and the state-specific resonance decay lifetimes of vinylidene(-d(2)) are computed. The theoretical scheme is a combination of several methods: normal coordinates are chosen to describe the nuclear motion of vinylidene, with both the parity and permutation symmetry exploited; phase space optimization in combination with physical considerations is used to generate an efficient discrete variable representation; the reaction coordinate is defined by us according to the three most relevant normal coordinates, along which a kind of optimal complex absorbing potential is imposed; the preconditioned inexact spectral transform method combined with an efficient preconditioner is employed to extract the energies and lifetimes of vinylidene. The overall computation is efficient. The computed energy levels generally agree with experiment well, and several state-specific lifetimes are reported for the first time.
Language英语
WOS IDWOS:000286628200014
Citation statistics
Cited Times:13[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/142734
Collection中国科学院大连化学物理研究所
Affiliation1.Chinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China
2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Ren, Yinghui,Li, Bin,Bian, Wensheng. Full-dimensional quantum dynamics study of vinylidene-acetylene isomerization: a scheme using the normal mode Hamiltonian[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2011,13(6):2052-2061.
APA Ren, Yinghui,Li, Bin,&Bian, Wensheng.(2011).Full-dimensional quantum dynamics study of vinylidene-acetylene isomerization: a scheme using the normal mode Hamiltonian.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,13(6),2052-2061.
MLA Ren, Yinghui,et al."Full-dimensional quantum dynamics study of vinylidene-acetylene isomerization: a scheme using the normal mode Hamiltonian".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 13.6(2011):2052-2061.
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