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题名: Quantum Mechanical Investigation of Mode-Specific Tunneling upon Fundamental Excitation in Malonaldehyde
作者: Wu, Feng1, 2
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2016-06-09
卷: 120, 期:22, 页:3849-3854
收录类别: SCI
英文摘要: We present a quantum mechanical study of mode-specific tunneling upon fundamental excitation in malonaldehyde with a multidimensional theory that utilizes the saddle-point normal coordinates. We find that a ring-deformation normal mode is as essential as the well-known imaginary-frequency normal mode in the multidimensional investigation. The changes in tunneling splittings upon fundamental excitation are calculated. The results are competitive with those from a recently developed mixed classical-quantum method. Moreover, the results are qualitatively consistent with experiment for about half of all the modes.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/35756
Appears in Collections:其它_期刊论文

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作者单位: 1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
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