Cluster expansion of the wavefunction: Ionizations and some low-energy excitations of naphthalene |
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| Institution: | 1. Department of Chemistry, Quaid-I-Azam University, Islamabad 45320, Pakistan;2. CEQUINOR (UNLP, CONICET-CCT La Plata), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, C.C. 962 (1900), La Plata, Buenos Aires, Argentina;3. Department of Physics, Hacettepe University, Beytepe-Ankara 06800, Turkey;4. Department of Chemistry, Allama Iqbal Open University, Islamabad, Pakistan |
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| Abstract: | Ionizations and some lower singlet valence and Rydberg excitations of naphthalene are studied by the SAC/SAC CI method with 100 (44 π + 56 σ) active MOs. A systematic assignment of the ionization spectra is given. In particular, assignments are given for the peaks in the 13–20 eV region. A large σ-electron correlation effect is found for the valence excited B1u state, together with a large effect of the dπ polarization function. The controversy concerning the assignment of the Rydberg ndπ orbitals is resolved: Robin's assignment of the 3dπ orbital at 6.73 eV above the ground state is supported. |
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