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- W2045060897 abstract "The results of normal coordinate calculations can be presented in the form of “force constant displays”, the loci of all possible solutions. The intersections of the loci for isotopically substituted molecules identify a “best” solution. The value of such displays is evaluated and demonstrated with the data for H2O, H2S, H2Se, and HCCH. The displays derived from both experimental frequencies (ν's) and harmonic frequencies (ωe's are examined. In general, the partially deuterated, unsymmetric isotopic molecule is more useful in determining potential functions than is the completely deuterated species. The significance and relative effectiveness of various error-weighting functions in normal coordinate iterative programs are demonstrated. The displays generally determine the principal force constants to better than 5%, but the off diagonal force constants must be interpreted with care." @default.
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- W2045060897 date "1968-07-01" @default.
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- W2045060897 title "Force constant displays of unsymmetric molecular isotopes of H2O, H2S, H2Se, and HCCH" @default.
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- W2045060897 doi "https://doi.org/10.1016/0022-2852(68)90066-0" @default.
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