Theoretical study of the reaction of CCN radical with H2S

被引：2

作者：

Dong, Xiongzi ^{[2
]}

Wang, Liping ^{[2
]}

Tian, Yan ^{[1
]}

机构：

[1] Anhui Agr Univ, Sch Sci, Hefei 230026, Peoples R China

[2] Hefei Normal Univ, Dept Chem & Chem Engn, Hefei 230061, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2010年 / 947卷 / 1-3期

关键词：

Ab initio calculation; CCN radical; Potential energy surface; Carbyne insertion-dissociation mechanism; LASER-INDUCED FLUORESCENCE; DENSITY-FUNCTIONAL THERMOCHEMISTRY; EXCITATION SPECTROSCOPY; SPECTRUM; MECHANISM; DYNAMICS; KINETICS;

D O I：

10.1016/j.theochem.2010.01.038

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The reaction mechanism of CCN with H2S has been studied by using the method of hybrid density functional B3LYP at the 6-311+G(2d,p) basis set. The transition state of each reaction is verified via the analysis of vibration mode and intrinsic reaction coordinate (IRC). Meanwhile, single-point energy has been calculated at the CCSD(T)/6-311+G(2df,p) and G3B3 level, and the zero-point energy correction has been made to the total energy and reaction energy barrier. For comparison, the reaction of CCN + H2O has also been calculated by the same method. The calculation reveals, for the CCN + H2X (X = 5, 0), a mechanism of carbyne insertion-dissociation. The most feasible reaction channels are CCN + (HX)-X-2 -> H2XCCN (1) -> HXC(H)CN (2a) -> H + XCHCN (P5) and CCN + H2X -> H2XCCN (1) HXC(H)CN (2a) -> HXC(H)CN (2b) -> XCH2CN (6) -> H + XCHCN (P5), and they both give the dominate products H + XCHCN. (C) 2010 Elsevier By. All rights reserved.

引用

页码：45 / 51

页数：7

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