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Cluster expansion of the wavefunction: Ionizations and some low-energy excitations of naphthalene

✍ Scribed by H. Nakatsuji; M. Komori; O. Kitao

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
358 KB
Volume
142
Category
Article
ISSN
0009-2614

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✦ Synopsis

Ionizations and some lower singlet valence and Rydberg excitations of naphthalene are studied by the SAC/SAC CI method with 100 (44 n + 56 o) 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 o-electron correlation effect is found for the valence excited B,. state, together with a large effect of the d, polarization function. The controversy concerning the assignment of the Rydberg nd,, orbitals is resolved: Robin's assignment of the 3d, orbital at 6.73 eV above the ground state is supported.

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