The repulsive Coulomb barrier along a dissociation path of the BeC4 2- dianion

Qicun Shi, Sabre Kais

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Abstract

We present ab initio calculations of the repulsive Coulomb barrier for several geometrically stable isomers of the BeC4 2- dianion. We describe how the deformation of certain isomers can account for the experimental Coulomb explosion images of the dianion. For the most stable linear isomer, C2 -BeC2 - examined the electron tunneling process along the dissociation path to obtain C2 - plus BeC2 -. We found the crossing point for autodetachment to be Rdis C = 3.25 Å. Rdis is the bond length between C2 - and BeC2 - at this point, the electron tunneling energy is equal to the maximum of the repulsive Coulomb barrier. In the framework of the Wenzel-Kramer-Brioullin theory, the electron-loss lifetime of the metastable C2 -BeC2 - dianion at the equilibrium geometry, Rdis = 1.64 Å, was estimated to be about 5 ms. This lower limit is in agreement with the experimental results in which the BeC2 - dianion has a lifetime much longer than 5 μs.

Original languageEnglish
Pages (from-to)11723-11729
Number of pages7
JournalJournal of the American Chemical Society
Volume124
Issue number39
DOIs
Publication statusPublished - 2 Oct 2002
Externally publishedYes

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ASJC Scopus subject areas

  • Chemistry(all)

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