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题名: Full-dimensional quantum dynamics study of vinylidene-acetylene isomerization: a scheme using the normal mode Hamiltonian
作者: Ren, Yinghui1, 2;  Li, Bin1, 2;  Bian, Wensheng1
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2011
DOI: 10.1039/c0cp01186j
卷: 13, 期:6, 页:2052-2061
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: Full-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.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  PHASE-SPACE OPTIMIZATION ;  COMPLEX ABSORBING POTENTIALS ;  HIGHLY EFFICIENT CALCULATION ;  SPECTRAL TRANSFORM METHOD ;  PHOTOELECTRON-SPECTROSCOPY ;  RESONANCE ENERGIES ;  WAVE-FUNCTIONS ;  BOUND-STATES ;  REPRESENTATIONS
语种: 英语
WOS记录号: WOS:000286628200014
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142734
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
2.Chinese Acad Sci, Grad Univ, Beijing 100049, Peoples R China

Recommended Citation:
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.
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