**************** The 13th., Lab Seminar ****************************

Date: Thu, November 01, 2007  PM 2:30-

Place: No.616 Seminar room
　　　　　　 Graduate School of Information Science

Speaker: Yusuke Ohta

Title: Analytical RISM-MP2 free energy gradient method:Application to 
the Schlenk equilibrium of Grignard reagent
Mori, T.; Kato, S., Chem. Phys. Lett., 2007, 437, 159.

Abstract:
 The authors present a method to evaluate the analytical gradient of
reference interaction site model Moller-Plesset second order free
energy with respect to solute nuclear coordinates.   It is applied
to calculate the geometries and energies in the equilibria of the
Grignard reagent (CH3MgCl) in dimethylether solvent.   The Mg-Mg
and Mg-Cl distances as well as the binding energies of solvents
are largely affected by the dynamical electron correlation.
The solvent effect on the Schlenk equilibrium is examined.

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