Molecule Types Vibrational Structure Force Field Analysis |
Molecule Types Vibrational Structure Force Field Analysis |
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This shows some examples of data files for force field analysis
in various molecules. See also the worked examples.
The files listed below reproduce the fits given
in L. Hedberg and I. M. Mills, J. Molec. Spectrosc.
203, 82 (2000). This paper describes both purely empirical
fits, and scaling of ab initio force constants to match
experiment.