Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9575447 | Chemical Physics | 2005 | 12 Pages |
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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Neil Gohaud, Didier Begue, Claude Pouchan,