A re-interpretation of the UV-photoelectron spectra of dewar benzene,norbornadiene and barrelene by ab initio configuration interaction calculations |
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| Affiliation: | 1. Department of Chemical Engineering, Faculty of Engineering, Shahid Bahonar University of Kerman, Kerman, Iran 76188–68366;2. National Iranian Oil Company, Head of Research and Products Engineering of National Iranian Oil Products Distribution Company of Kerman, Iran 7636–67355;1. Laboratory of Advanced Fibers, Empa, Swiss Federal Laboratories for Materials Science and Technology, Lerchenfeldstrasse 5, St. Gallen 9014, Switzerland;2. Department of Materials, ETH Zurich, 8092 Zurich, Switzerland;3. WACKER-Chair of Macromolecular Chemistry, Catalysis Research Center, Technical University Munich, Lichtenbergstraße 4, 85748 Garching, Germany;1. Ewha Womans University, 52, Ewhayeodae-gil, Seodaemun-gu, Seoul 03760, Republic of Korea;2. Sangji University, 83, Sangjidae-gil, Wonju 26339, Republic of Korea;1. Department of Hydrodynamic Systems, Faculty of Mechanical Engineering, Budapest University of Technology and Economics, Műegyetem rkp. 3., H-1111 Budapest, Hungary;2. Chemical Kinetics Laboratory, Institute of Chemistry, ELTE Eötvös Loránd University, Budapest, Hungary |
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| Abstract: | Ab initio configuration interaction calculations of the ground and cationic states of Dewar benzene, norbornadiene and barrelene have enabled a firm assignment of the uv-photoelectron spectra in the range 8–16 eV to be made. Many of the states are of Koopman's one-electron process type, and the order of states is close to that of the SCF double zeta ground state calculations. A number of shake-up doublet states were computed, and for barrelene at least, these appear from about 12 eV onwards; the lowest lying triplet and singlet states for barrelene were computed at 3.82 and 6.04 eV, respectively, and most of the low-lying shake-up states are related to this HOMO—LUMO pair of transitions. |
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