************第３６回尾張コンプレックスセミナー*************

Title　：　A Theoretical Study on Electronic Excited State Dynamics of
            Transition Metal Ion in Aqueous Solution

Speaker ：　Satoru Iuchi

Date　：　Thu. Apr. 22th, 1:30 pm (Almost one hour)

Place　：　Room 616, Graduate School of Information Science

Abstract：
Transition metal (TM) complexes have a variety of electronic
states including d-d and charge transfer excited states and
play important roles in various chemical and biological
phenomena. Consequently, electronic excited states
relaxation processes of TM complexes have been investigated
by using time-resolved spectroscopic methods. Although
molecular dynamics (MD) simulation could be a powerful tool
to investigate underlying mechanisms of such relaxation
processes, direct use of ab initio calculations in
simulations has been still limited. One of the reasons is
that high level electronic structure calculations are
generally required for the accurate description of
electronic excited states of TM complexes. In this respect,
it would be worthwhile to construct practical models for
excited states of TM complexes which can be used in
simulation studies. As such a model, a model effective
Hamiltonian for the Ni2+ d-d excited states in aqueous
solution will be presented in this talk. The electronic
absorption spectra and nonadiabatic transitions of the Ni2+
aqueous solution will be discussed on the basis of MD
simulations using the model effective Hamiltonian developed.
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