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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
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2011
DOI10.1039/c0cp01186j
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
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
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.
语种英语
WOS记录号WOS:000286628200014
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/142734
专题中国科学院大连化学物理研究所
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
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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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