**************** The 8th., Lab Seminar *****************

Date: Mon, July 11, 2005  PM 1:30-

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

Speaker: Haruko Hitomi

Title: Vibrational spectra of methyllithium and its aggregates:
a new interpretation from ab initio anharmonic calculations
Neil Gohaud, Didier Begue and Claude Pouchan
Chemical Physics, 310, 2005, 85-96.

Abstract:
 The complete quartic force field of methyllithium (CH3Li) is
computed at the B3LYP/cc-pVTZ level of theory. The vibrational
energy levels calculated from a perturbational and a variational
procedure are in agreement with the observed spectra except for
the C-Li stretching and the symmetric methyl deformation modes
for which a disagreement with the experimental assignment given
by Andrews is apparent. This discrepancy between experiment and
theory is so large that questions are raised either about a correct
characterization of, or correct calculations for the monomeric
species CH3Li. Our theoretical study of methyllithium aggregates
(CH3Li)n, with n = 2, 3, 4 and 6, gives a new interpretation of
the experimental data.

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