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SVD Analysis in Fitting Property Surfaces
Author(s) -
Wang Feng,
Searles Debra J.,
Von NagyFelsobuki Ellak I.
Publication year - 1992
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.199200058
Subject(s) - chemistry , singular value decomposition , dipole , moment (physics) , square (algebra) , decomposition , root mean square , value (mathematics) , surface (topology) , statistics , computational chemistry , mathematical analysis , geometry , quantum mechanics , algorithm , mathematics , physics , organic chemistry
Abstract Previous calculated spectral properties of Li 3 + 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.