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高精度单线态二硅炔的G2(MP2)结构分析 被引量：1

Structure analysis of singlet disilyne with high accuracy at G2(MP2) level
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摘要 通过对二硅炔(Si2H2)单线态进行G2(MP2)结构分析,发现了一个连接平衡构型IV和II的新过渡态.计算表明,双桥构型VII是最稳定的单线态构型,但次稳构型IV异构为VII要跨过64.75kJmol的较高势垒,因此VII和IV是参与化学反应的两种基本构型. A new transition state connecting the minima states (IV and II) of singlet disilyne was reported according to the structures analysis. The analysis shows that the global minimum is the dibridged structure (VII). The second low-lying minimum (IV) has to leap over a high barrier of 64.75kJ/mol to isomerize to the most stable structure (VII). Therefore, structures VII and IV will be the elementary two isomers of singlet disllyne in chemical reactions.
作者 贝逸翎
机构地区 山东大学化学与化工学院
出处 《山东大学学报（理学版）》 CAS CSCD 北大核心 2005年第3期86-89,94,共5页 Journal of Shandong University(Natural Science)
基金 山东省自然科学基金资助项目(Y2001B06)
关键词 从头算 二硅炔 异构体 ab initio disilyne isomers
分类号 O641.121 [理学—物理化学]
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参考文献18

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同被引文献15

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山东大学学报（理学版）
2005年 第3期

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