期刊
CHEMICAL PHYSICS LETTERS
卷 360, 期 1-2, 页码 139-143出版社
ELSEVIER
DOI: 10.1016/S0009-2614(02)00781-9
关键词
-
Ab initio CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311G(d,p) calculations have been performed to investigate potential energy surfaces of the C(P-3(j)) + C2H(X(2)Sigma(+)) and CH (X(2)Pi(Omega)) + C-2(X(1)Sigma(g)(+)) reactions. Both reactions are shown to proceed by barrierless additions of C(P-3(j)) and CH to C2H and C-2, respectively, to produce the c-C3H((XB1)-B-2) and 1-C3H(X(2)Pi(Omega)) intermediates with high exothermicities, which can rearrange to each other via a barrier of 27 kcal/mol. 1-C3H fragments into 1-C-3(X(1)Sigma(g)(+)) + H(S-2(1/2)) (the major product), and c-C3H dissociates to c-C-3 (X(3)A'(2)) + H(S-2(1/2)) (the minor product), both without an exit barrier. The reactions represent facile neutral neutral pathways to produce tricarbon isomers in interstellar environments. (C) 2002 Elsevier Science B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据