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	Parity alternation of interstellar molecules cyanopolyynes HCnN (n=1-17)
	Qi, J. Y. ; Chen, M. D. ; Wu, W. ; Wu W(吴玮) ; Zhang, Q. E. ; Au, C. T.（Hong Kong Baptist Univ, Dept Chem）
	2009-08
关键词	Triatomic clusters HCnN Interstellar molecules Density functional study
英文摘要	In this paper, we report the design of models for interstellar molecules HCnN (n = 1-17) by means of the B3LYP density functional method. We performed geometry optimization and calculation on vibrational frequency. We find that the ground-state (G-S) isomers of HCnN (n = 1-17) are with the N atom located at one end and the H atom at the other end of a C-n chain; they are all linear except for HC2N which is bent. When n is odd, the C-n chain is polyacetylene-like whereas when n is even, the C-n chain displays a structure that is cumulenic-like in the middle of the C-n chain. It is found that the G-S isomers of odd-n HCnN (n = 1-17) are more stable than those of even-n ones. The finding is in accord with the relative intensities of HCnN recorded in laboratory investigations, and in consistent with the results of objects observed in interstellar media. We provide explanations for such a trend of even/odd alternation based on concepts of the highest vibrational frequency, bonding character, electronic configuration, incremental binding energy, nucleus-independent chemical shift, and dissociation channels. (C) 2009 Elsevier B.V. All rights reserved.; National Science Foundation [20873107, 20533020]
语种	英语
出版者	ELSEVIER SCIENCE BV
内容类型	期刊论文
源URL	[http://dx.doi.org/doi:10.1016/j.chemphys.2009.08.008]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Qi, J. Y.,Chen, M. D.,Wu, W.,et al. Parity alternation of interstellar molecules cyanopolyynes HCnN (n=1-17)[J],2009.
APA	Qi, J. Y.,Chen, M. D.,Wu, W.,吴玮,Zhang, Q. E.,&Au, C. T..(2009).Parity alternation of interstellar molecules cyanopolyynes HCnN (n=1-17)..
MLA	Qi, J. Y.,et al."Parity alternation of interstellar molecules cyanopolyynes HCnN (n=1-17)".(2009).

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