The hydrogen tunneling splitting in malonaldehyde: A full-dimensional time-independent quantum mechanical method

	The hydrogen tunneling splitting in malonaldehyde: A full-dimensional time-independent quantum mechanical method
	Wu, Feng 1,2; Ren, Yinghui 1,2; Bian, Wensheng 1,2
刊名	JOURNAL OF CHEMICAL PHYSICS
	2016-08-21
卷号	145 期号:7
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.
收录类别	SCI
语种	英语
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/35229]
专题	化学研究所_分子反应动力学实验室
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
推荐引用方式 GB/T 7714	Wu, Feng,Ren, Yinghui,Bian, Wensheng. The hydrogen tunneling splitting in malonaldehyde: A full-dimensional time-independent quantum mechanical method[J]. JOURNAL OF CHEMICAL PHYSICS,2016,145(7).
APA	Wu, Feng,Ren, Yinghui,&Bian, Wensheng.(2016).The hydrogen tunneling splitting in malonaldehyde: A full-dimensional time-independent quantum mechanical method.JOURNAL OF CHEMICAL PHYSICS,145(7).
MLA	Wu, Feng,et al."The hydrogen tunneling splitting in malonaldehyde: A full-dimensional time-independent quantum mechanical method".JOURNAL OF CHEMICAL PHYSICS 145.7(2016).