Advances in Molecular Structure Research, Volume 3, First - download pdf or read online

By Magdolna Hargittai, Istvan Hargittai

ISBN-10: 0080545904

ISBN-13: 9780080545905

ISBN-10: 0762302089

ISBN-13: 9780762302086

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Extra resources for Advances in Molecular Structure Research, Volume 3, First Edition (Advances in Molecular Structure Research)

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5 1 Outlier Diagnostics for I(DCO § DFFITS 2 379 CD2 1 659 DFBETAS r 1 -31 DFBETASR 1 24 Note: ap = 99%. Table 13. 6 34 J. DEMAISON, G. WLODARCZAK, and H. D. RUDOLPH Table 14. 79(24) 175 176 this work this work 55 55 aDistancesin ,~, angles in degrees. bFit of the moments of inertia, Ia, 1b, and I c. CFitof the moments of inertia, Ia and I b only. 003 A, which is rather pessimistic. 1055(1) ,~. The ab initio r(CH) bond length is influential as shown in Table 13, but, as it is likely to be reliable, it does not harm the result.

IV. LEAST-SQUARES METHOD A. Introduction All methods previously described use the least-squares method to determine the structural parameters. This method has been recently reviewed with emphasis on structure determination [1]. For details, the reader is referred to that review and the 20 J. DEMAISON, G. WLODARCZAK, and H. D. RUDOLPH appendix of this chapter; therefore, we will limit ourselves to describe some shortcomings of this method and how to circumvent them. In the following we use the notation of ref.

Actually, since e is very small, the result should not be sensitive to the exact value of n. Furthermore, the ro and re structures are nearly identical, but they are clearly in disagreement with the ab initio structures (see Table 20). It might be argued that ab initio calculations at the MP2 level are not reliable enough for such a molecule, but comparison with the equilibrium structures of the similar molecules H C = C H and H C = C F (Table 20) shows that Table 21. Least-Squares Determination of the Structure of FC_----CF Dataa Exp.

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


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