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On the structure and valence ionization energies of o-benzyne

✍ Scribed by I.H. Hillier; M.A. Vincent; M.F. Guest; W. Von Niessen

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
267 KB
Volume
134
Category
Article
ISSN
0009-2614

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✦ Synopsis

The valence ionization energies of o-benzyne, computed using a Green function method and by CI calculations at a molecular geometry optimized with the 6-3lG* basis using a two-term GVB wavefunction, suggest an assignment of the photoelectron spectrum of this molecule which differs from,that given by a previous MNDO calculation. The first three ionization energies are found to be nearly degenerate.

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