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	VB studies on bonding features of HNC <-> HCN
	Liao, XL ; Liao XL(廖新丽) ; Wu, W ; Wu W(吴玮) ; Mo, YR ; Mo YR(莫亦荣) ; Zhang, QN ; Zhang QE(张乾二)
	2003
关键词	HCN HNC isomerization VB theory bonding feature
英文摘要	Within the bonded tableau unitary group approach (BTUGA), a scheme, combined with Pauling's resonance theory to select the predominant valence bond structures for VB calculations, is proposed. This scheme ensures a reliable and illustrative bonding picture in the description of chemical reactions, as exemplified by the isomerization reaction HNC<---->HCN. The computation results account for important bonding features about this isomerization at the ab initio level and explore the mechanism of phenomena such as (i) HCN is more stable than HNC; (ii) the C-N bond first lengthens and then shortens in the vicinity of the transition state; (iii) only H-atom migration is observed in the isomerization process, without the breaking of the CN bond. Our results demonstrate that only a few bonded tableau functions are sufficient enough to provide a visual and reliable bonding picture.
语种	英语
出版者	SCIENCE CHINA PRESS
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/12109]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Liao, XL,Liao XL,Wu, W,et al. VB studies on bonding features of HNC <-> HCN[J],2003.
APA	Liao, XL.,廖新丽.,Wu, W.,吴玮.,Mo, YR.,...&张乾二.(2003).VB studies on bonding features of HNC <-> HCN..
MLA	Liao, XL,et al."VB studies on bonding features of HNC <-> HCN".(2003).

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