Abstract:The Jacobian method in the refinement of force constants is studied. The linear dependence problem must be addressed prior to inversion of J T WJ.The approach entails diagonalization of JT WJ, analysis of the components of the eigenvectors associated with zero and small eigenvalues, identification of the linearly dependent parameters, successive elimination of selective parameters, and a repeat of this procedure until linear dependency is removed. The Jacobian matrices are obtained by differencing the frequenc… Show more
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