Ab initio study of the C plus HNC, N + C2H, H + C2N and H + CNC reactions

被引：9
|
作者：
Loison, J. C. [1 ,2 ]
Hickson, K. M. [1 ,2 ]
机构：
[1] Univ Bordeaux, ISM, UMR 5255, F-33400 Talence, France
[2] CNRS, ISM, UMR 5255, F-33400 Talence, France
来源：
CHEMICAL PHYSICS LETTERS | 2015年 / 635卷
关键词：
SPIN-FORBIDDEN REACTION; KINETIC SPECTROSCOPY; ABSORPTION-SPECTRUM; CYANOCARBENE HCCN; HCN; CHEMISTRY; TRANSITION; THERMOCHEMISTRY; COMBUSTION; ABUNDANCES;
D O I：
10.1016/j.cplett.2015.05.060
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 mechanisms of the C+HNC, N+C2H, H+C2N and H+CNC reactions have been investigated using ab initio and OFT calculations. The long-range interactions and species involved in these systems on the triplet potential energy surface were optimized at the M06-2X/cc-pVQZ, MRCI+Q/aug-cc-pVTZ and CCSD(T)/aug-cc-pVQZ levels. The calculations show that these reactions proceed without a barrier in the entrance valley, and are mostly characterized by transition states which are submerged with respect to the reagent level. As a result, these processes are potentially very important for interstellar chemistry. (C) 2015 Elsevier B.V. All rights reserved.
引用
收藏
页码：174 / 179
页数：6
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