On the structure and valence ionization energies of o-benzyne |
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| Affiliation: | 1. CAS Key Laboratory of Standardization and Measurement for Nanotechnology, CAS Center for Excellence in Nanoscience, National Center for Nanoscience and Technology, Beijing 100190, PR China;2. Department of Chemistry, University of Missouri, Kansas City, MO 64110, USA |
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| Abstract: | ![]()
The valence ionization energies of o-benzyne, computed using a Green function method and by CI calculations at a molecular geometry optimized with the 6-31G* 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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