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	Electronic spectra of the linear polyyne cations HC2nH+ (n=2-8): An ab initio study
	Zhang, Jinglai（ Henan Univ, Coll Chem & Chem Engn） ; Guo, Xugeng（ Henan Univ, Coll Chem & Chem Engn） ; Cao, Zexing ; Cao ZX(曹泽星)
	2009-10
英文摘要	The B3LYP, CAM-B3LYP, and RCCSD(T) calculations have been used to determine the ground-state geometries of the linear polyyne cations HC2nH+ (n = 2-8). The CASSCF method has also been used to optimize the ground and first excited states. The present results indicate that these linear cations generally have an acetylenic structure H-C C-C C center dot center dot center dot C C-H+ with the ground state of X (2)Pi(g) for even-numbered n or X (2)Pi(u) for odd-numbered n. Moreover, the bond length alternation of HC2nH+ is less pronounced than the corresponding one of the neutral polyyne chains HC2nH. The CASPT2 approach has been employed to estimate the vertical excitation energies for the dipole-allowed (A center dot center dot center dot D) (2)Pi(u/g)<- X (2)Pi(g/u) transitions in HC(2)nH(+) (n = 2-8) clusters. The predicted A (2)Pi(u/g)<- X (2)Pi(g/)u transition energies in the gas phase are 2.62, 2.14, 1.81, 1.52, 1.35, 1.22, and 1.10 eV, respectively, in excellent agreement with the corresponding observed values of 2.45, 2.07, 1.75, 1.52, 1.35, 1.20, and 1.08 eV. The present calculations show that the absorption wavelengths for the A (2)Pi(u/g)<- X (2)Pi(g/)u transitions exhibit notably linear size dependence, as shown in previous experimental studies, quite different from the nonlinear lambda-n relationship for origin bands in HC(2)nH. (C) 2009 American Institute of Physics. [doi:10.1063/1.3247289]; National Science Foundation of China [20673087, 20733002, 20873105]; Natural Science Foundation of Henan Province [0311011200, 200510475012]; Ministry of Science and Technology [2004CB719902]
语种	英语
出版者	AMER INST PHYSICS
内容类型	期刊论文
源URL	[http://dx.doi.org/doi:10.1063/1.3247289]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Zhang, Jinglai,Guo, Xugeng,Cao, Zexing,et al. Electronic spectra of the linear polyyne cations HC2nH+ (n=2-8): An ab initio study[J],2009.
APA	Zhang, Jinglai,Guo, Xugeng,Cao, Zexing,&曹泽星.(2009).Electronic spectra of the linear polyyne cations HC2nH+ (n=2-8): An ab initio study..
MLA	Zhang, Jinglai,et al."Electronic spectra of the linear polyyne cations HC2nH+ (n=2-8): An ab initio study".(2009).

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