By Magdolna Hargittai, Istvan Hargittai
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Additional resources for Advances in Molecular Structure Research, Volume 3, First Edition (Advances in Molecular Structure Research)
24, multiplies the moments I ~ (i) of all isotopomers when the m o m e n t s IPrn,a(i) are calculated. Consequently, these moments are extremely highly correlated, separately for each g = a,b,c. In contrast, the correlations between moments of different g are only moderate and directly reflect those of the corresponding components Pg. 138 22 J. DEMAISON, G. WLODARCZAK, and H. D. e. the errors and correlations of the moments IPm,g(i)] do affect also the numerical values of the internal coordinates obtained from the fit, not only their errors.
This relation has been used to check the accuracy of the structure of propyne, CH3C~=CH , malononitrile, H2C(CN)2, and 1,1'-dicyanoethene, H2C=C(CN)2 . 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 . Later it was redetermined using the experimental equilibrium moment of inertia for F12Cp isotopic species and an estimated equilibrium moment of inertia for FI3Cp species .
00 aMomentsof inertia in uA2, distancesin A, anglesin degrees. bUncertaintyused to fit the data. Clnfluentialpoint. great deal of work has been devoted to the determination of accurate molecular parameters for CH3CI (see Table 19). 99). The result of the least-squares fit is hence not completely reliable. To solve that problem, we have calculated the ab initio structure at the CCSD(T) level using the cc-pVTZ basis set. 7905 ~. 084 ~. The ab initio C-CI distance is also too long but there is not yet any reliable offset available.
Advances in Molecular Structure Research, Volume 3, First Edition (Advances in Molecular Structure Research) by Magdolna Hargittai, Istvan Hargittai