Theoretical study of the reaction of CN with C2H2+

被引：0

作者：

P. Redondo

M. J. Ruiz

R. Boronat

C. Barrientos

A. Largo

机构：

[1] Departamento de Química Física,

[2] Facultad de Ciencias,undefined

[3] Universidad de Valladolid,undefined

[4] 47005 Valladolid,undefined

[5] Spain,undefined

来源：

Theoretical Chemistry Accounts | 2000年 / 104卷

关键词：

Key words: Interstellar chemistry; Cyanoacetylene; Ab initio;

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摘要：

A theoretical study of the reaction of CN with C2H2+ has been carried out at three levels of theory, namely G2, B3LYP and CCSD(T). The main conclusion is that this is a feasible process under interstellar conditions, but only linear species may be produced. The most favourable product is HCCCN+, followed by CCCNH+. Production of HCCNC+ is predicted to be slightly endothermic; therefore, the reaction of CN + C2H2+ may produce precursors of HC3N and C3N in space. Furthermore, the B3LYP level is found to perform rather well compared with G2 and even better than CCSD(T).

引用

页码：199 / 202

页数：3