Advances in Molecular Structure Research, Volume 3, First by Magdolna Hargittai, Istvan Hargittai

By Magdolna Hargittai, Istvan Hargittai

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For instance, 32 J. DEMAISON, G. WLODARCZAK, and H. D. RUDOLPH there is an empirical relationship between t h e / ( H C H ) angle and the corresponding C - H bond length. This relation has been used to check the accuracy of the structure of propyne, CH3C~=CH [67], malononitrile, H2C(CN)2, and 1,1'-dicyanoethene, H2C=C(CN)2 [73]. VI. EXAMPLES A. Fiuorophosphaethyne, FC~P The equilibrium structure of FC~=P was first determined using the ground state moments of inertia of the FI2Cp and F13Cp isotopic species, the vibrational correction being calculated from an experimental anharmonic force field [112].

5; the corresponding measurement has to be carefully checked. ) = [x/~)(a)].. the estimated standard error of ~i This test shows us how much J p ,JJ the estimation of the parameter 13jwould change if the ith measurement were to be deleted (for the practical calculation of these tests see refs. 83, 86). The critical or cut-off value for DFBETAS is 2/~-n. Another measure of the influence of the ith observation is Cook's squared distance which should be lower than 4/n: 28 J. DEMAISON, G. WLODARCZAK, and H.

1 which is the same as that of the tutorial by Albritton et al. [68]. If we want to determine p parameters 13j(j = 1. . . p) from n experimental data Yi (i = 1 . . . n), the starting equations of the linear least-squares method are, after the model equations have been linearized in the neighborhood of the expected solution, y=XI3+~ (27) where X is the Jacobian matrix and e the vector of residuals (which should not be confused with the vibrati6nal correction eg used elsewhere in this paper).

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