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High-level ab initio computational study of acetylene radical cation and anion decomposition process

✍ Scribed by Branko S. Jursic

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 174 KB
Volume: 72
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1999)72:6<571::aid-qua4>3.0.co;2-v

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✦ Synopsis

The complete basis set and Gaussian ab initio exploration of the radical cation and the radical anion potential energy surface for the acetylene᎐vinylidene rearrangement was presented. Several minima and transition-state structures are located on the potential energy surface. Stability of the molecular species on the potential energy surface was evaluated through their relative energies, ionization potentials, electron affinities, proton affinities, bond dissociation energies, and activation barriers. The possibility to generate the vinylidene radical cation, the vinylidene radical anion, and consequently, neutral vinylidene was discussed.

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