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- W2330554824 abstract "Abstract The frequency data from one isotopic species of perchloryl fluoride are used to compute approximate values of some of the force-constants. The uncertainty in these values which arises from the absence of sufficient frequency data is made to manifest itself in the form of ranges, e.g. 9.5 ± 0.1 N cm −1 for Cl-O stretching and 3.5 ± 0.5 N cm −1 for Cl-F stretching. The ranges are derived by systematic variation of the arbitrarily chosen off-diagonal symmetry force-constants, and are delimited by the extremal force-constant sets F ‡. The relationships between the F ‡ matrices, multiple frequency assignments, and a criterion for “ complete mixing ” of vibrations is discussed. The Fletcher-Powell method of force-constant refinement is improved by a new initiation procedure and its performance is shown to be optional. Failure diagnostics for the Fletcher-Powell method are also presented." @default.
- W2330554824 created "2016-06-24" @default.
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- W2330554824 date "1972-06-01" @default.
- W2330554824 modified "2023-09-27" @default.
- W2330554824 title "Force-constant computations" @default.
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- W2330554824 doi "https://doi.org/10.1016/0022-2860(72)87049-2" @default.
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