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题名: The hydrogen tunneling splitting in malonaldehyde: A full-dimensional time-independent quantum mechanical method
作者: Wu, Feng1, 2; Ren, Yinghui1, 2; Bian, Wensheng1, 2
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2016-08-21
卷: 145, 期:7
收录类别: SCI
英文摘要: The accurate time-independent quantum dynamics calculations on the ground-state tunneling splitting of malonaldehyde in full dimensionality are reported for the first time. This is achieved with an efficient method developed by us. In our method, the basis functions are customized for the hydrogen transfer process which has the effect of greatly reducing the size of the final Hamiltonian matrix, and the Lanczos method and parallel strategy are used to further overcome the memory and central processing unit time bottlenecks. The obtained ground-state tunneling splitting of 24.5 cm(-1) is in excellent agreement with the benchmark value of 23.8 cm(-1) computed with the full-dimensional, multi-configurational time-dependent Hartree approach on the same potential energy surface, and we estimate that our reported value has an uncertainty of less than 0.5 cm(-1). Moreover, the role of various vibrational modes strongly coupled to the hydrogen transfer process is revealed. Published by AIP Publishing.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/35229
Appears in Collections:分子反应动力学实验室_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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