An ab initio study on the formation of interstellar tricarbon isomers 1-C3(X1Σg+) and c-C3(X3A′2)

被引:26
作者
Mebel, AM
Kaiser, RI
机构
[1] Acad Sinica, Inst Atom & Mol Sci, Taipei 10764, Taiwan
[2] Univ York, Dept Chem, York YO10 5DD, N Yorkshire, England
关键词
D O I
10.1016/S0009-2614(02)00781-9
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
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.
引用
收藏
页码:139 / 143
页数:5
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