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An ab initio study on the formation of interstellar tricarbon isomers l-C3(X1Σg+) and c-C3(X3A2′) by A.M Mebel; R.I Kaiser is a Physics and Astronomy article available to read on EtoBox.

What is An ab initio study on the formation of interstellar tricarbon isomers l-C3(X1Σg+) and c-C3(X3A2′) about?

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 Cð Both reactions are shown to proceed by barrierless additions of Cð 3 P j Þ and CH to C 2 H and C 2 , respectively, to produce the c-C 3 HðX 2 B 1 Þ and l-C 3 HðX 2 P X Þ intermediates with high exothermicities, which can rearrange to each other via a barrier of 27 kcal/mol. Þ (the major product), and c-C 3 H dissociates to c-C 3 ðX 3 A 0 2 Þ þ Hð 2 S 1=2 Þ (the minor product), both without an exit barrier. The reactions represent facile neutral-neutral pathways to produce tricarbon isomers in interstellar environments.

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Author

A.M Mebel; R.I Kaiser

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)

Published

2002

Language

EN

Field

Physics and Astronomy (Physical Sciences)