Structural and electronic properties of HCnS- (n=4-11): anion photoelectron spectroscopy and density functional calculations

	Structural and electronic properties of HCnS- (n=4-11): anion photoelectron spectroscopy and density functional calculations
	Xu, Xi-Ling 1,2; Yang, Bin 1,2; Xu, Hong-Guang 1,2; Deng, Xiao-Jiao 1,2; Zheng, Wei-Jun 1,2
刊名	RSC ADVANCES
	2016
卷号	6 期号:81 页码:78064-78072
英文摘要	We investigated the HCnS- (n = 4-11) clusters using anion photoelectron spectroscopy and density functional theory calculations. The partially resolved vibrational spectra of the HCnS- (n = 4-11) clusters are obtained. We found that the vertical detachment energies of the HCnS- (n = 4-11) clusters display an obvious parity effect with increasing number of carbon atoms: the vertical detachment energies of the even-numbered HCnS- are higher than their neighboring odd- numbered counterparts; the spectral features of the even-numbered HCnS- are much sharper than those of their odd-numbered counterparts. The ground-state structures of the anionic and neutral HCnS (n = 4-11) clusters are linear with the H and S atoms locating at two ends of the carbon chain. The electron affinities of the neutral HCnS- (n = 4-11) clusters are determined based on the transitions from the ground states of HCnS- anions to the electronic ground states of HCnS neutral species.
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/121111/35417]
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, State Key Lab Mol React Dynam, 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	Xu, Xi-Ling,Yang, Bin,Xu, Hong-Guang,et al. Structural and electronic properties of HCnS- (n=4-11): anion photoelectron spectroscopy and density functional calculations[J]. RSC ADVANCES,2016,6(81):78064-78072.
APA	Xu, Xi-Ling,Yang, Bin,Xu, Hong-Guang,Deng, Xiao-Jiao,&Zheng, Wei-Jun.(2016).Structural and electronic properties of HCnS- (n=4-11): anion photoelectron spectroscopy and density functional calculations.RSC ADVANCES,6(81),78064-78072.
MLA	Xu, Xi-Ling,et al."Structural and electronic properties of HCnS- (n=4-11): anion photoelectron spectroscopy and density functional calculations".RSC ADVANCES 6.81(2016):78064-78072.