A rigorous full-dimensional quantum dynamics study of tunneling splitting of rovibrational states of vinyl radical C2H3

doi:10.1063/1.4985183

CORC > 武汉物理与数学研究所 > 中国科学院武汉物理与数学研究所 > 理论与交叉研究部

	A rigorous full-dimensional quantum dynamics study of tunneling splitting of rovibrational states of vinyl radical C2H3
	Yang, Minghui 2; Yu, Hua-Gen 1; Song, Hongwei 2
刊名	JOURNAL OF CHEMICAL PHYSICS
	2017-06-14
卷号	146 期号:22
DOI	10.1063/1.4985183
文献子类	Article
英文摘要	We report a rigorous quantum mechanical study of the rovibrational energy levels of vinyl radical C2H3. The calculations are carried out using a real two-component multi-layer Lanczos algorithm in a set of orthogonal polyspherical coordinates based on a recently developed accurate ab initio potential energy surface of C2H3. All well converged 158 vibrational bands up to 3200 cm(-1) are determined, together with a comparison to previous calculations and experimental results. Results show a remarkable multi-dimensional tunneling effect on the vibrational spectra of the radical. The vibrational tunneling splitting is substantially different from that of previous reduced dimensional calculations. The rotational constants of the fundamental vibrational bands of C2H3 are also given. It was found that the rovibrational states are strongly coupled, especially among those bending vibrational modes. In addition, the perturbative iteration approach of Gruebele has been extended to assign the rovibrational energy levels of C2H3 without the requirement of explicit wavefunctions. Published by AIP Publishing.
WOS关键词	MILLIMETER-WAVE SPECTROSCOPY ; POTENTIAL-ENERGY SURFACES ; AB-INITIO ; DIAGONALIZATION METHOD ; VIBRATIONAL ENERGIES ; POLYATOMIC-MOLECULES ; RATE CONSTANTS ; RESONANCE
WOS研究方向	Chemistry ; Physics
语种	英语
WOS记录号	WOS:000403373900023
资助机构	Brookhaven National Laboratory(DE-SC0012704) ; Brookhaven National Laboratory(DE-SC0012704) ; National Energy Research Scientific Computing Center (NERSC)(DE-AC0205CH11231) ; National Energy Research Scientific Computing Center (NERSC)(DE-AC0205CH11231) ; National Natural Science Foundation of China(21373266 ; National Natural Science Foundation of China(21373266 ; 21603266) ; 21603266) ; Brookhaven National Laboratory(DE-SC0012704) ; Brookhaven National Laboratory(DE-SC0012704) ; National Energy Research Scientific Computing Center (NERSC)(DE-AC0205CH11231) ; National Energy Research Scientific Computing Center (NERSC)(DE-AC0205CH11231) ; National Natural Science Foundation of China(21373266 ; National Natural Science Foundation of China(21373266 ; 21603266) ; 21603266)
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/11498]
专题	武汉物理与数学研究所_理论与交叉研究部
作者单位	1.Brookhaven Natl Lab, Dept Energy & Photon Sci, Div Chem, Upton, NY 11793 USA 2.Chinese Acad Sci, Key Lab Magnet Resonance Biol Syst, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Inst Phys & Math,Natl Magnet Resonance Wuha, Wuhan 430071, Peoples R China
推荐引用方式 GB/T 7714	Yang, Minghui,Yu, Hua-Gen,Song, Hongwei. A rigorous full-dimensional quantum dynamics study of tunneling splitting of rovibrational states of vinyl radical C2H3[J]. JOURNAL OF CHEMICAL PHYSICS,2017,146(22).
APA	Yang, Minghui,Yu, Hua-Gen,&Song, Hongwei.(2017).A rigorous full-dimensional quantum dynamics study of tunneling splitting of rovibrational states of vinyl radical C2H3.JOURNAL OF CHEMICAL PHYSICS,146(22).
MLA	Yang, Minghui,et al."A rigorous full-dimensional quantum dynamics study of tunneling splitting of rovibrational states of vinyl radical C2H3".JOURNAL OF CHEMICAL PHYSICS 146.22(2017).