R. Glaser, K. Ichikawa et al.
FULL PAPER
LANL2DZ PP level of theory. We have shown that the CI-
Singles formalism allows for facile interpretation of the
electronic spectra. The configuration interaction approach
allows for the interpretation to be made in terms of electron-
density transitions, as opposed to a Koopmansꢁ analysis, such
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982, 21, 799.
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[19] The neutron diffraction structure of Bi53 in the melt has been
[
12]
as that suggested by Corbett,
which does not allow for
reported in ref. [18]. The details of the neutron diffraction structures
density relaxation upon excitation of the electron. Besides a
few exceptions, the excitation energies calculated with the
LANL2DZ PP basis set give good agreement with the
observed UV-visible spectra. The spectra of all three cations
involve singlet ± triplet crossings, which is not surprising for
atoms of high atomic number, when strong spin-orbit coupling
allows intersystem crossings. All of the observed transitions
involve either p orbitals or p bonds, which make the use of
d-type polarization functions necessary for calculating accu-
rate excitation energies.
2
5
9
of Bi
8
and Bi
in the chloroaluminate melt will be published
elsewhere.
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the LANL1DZ effective core potential for bismuth.
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Received: May 17, 1999 [F1789]
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