SVD Analysis in Fitting Property Surfaces

Previous calculated spectral properties of Li3+associated with the [6,7] vibrational band origins were rendered as uncertain, due to the exclusion of cross‐terms involving the breathe mode normal co‐ordinate in the analytic expansion of the dipole moment surface. However, by applying a singular value decomposition (SVD) analysis the exclusion of these terms is shown to be appropriate with respect to their negligible effect on fit (via the square root of the sum of the square of the residuals) thereby validating previous prognosis.