Theoretical peak assignment

First, the cis-peak assignment for band III is primarily based on the theoretically estimated energy (54), which appears to be very sensitive to the choice of parameters in the calculation (48,93). In fact, recent theoretical considerations (93) show that changes in parametrization markedly affect the energy but not the relative intensity of the cis peak. The intensity criterion, which... 

In the present work, the theoretical XANES spectrum for Ce02 is calculated with the DV-X(x method and the peaks therein are assigned to states which are analyzed with wavefunctions, emphasizing the local structural effects. As an application of the present method and the peak assignment, it is clarified how oxygen vacancy affects the spectra for cerium oxides. 

The absoi ption bands obtained for these systems are assigned using modern quantum-chemical methods. We demonstrate a good agreement of absoi ption peak positions obtained by experimental and theoretical methods. These allow to confirm the presence of the sole moleculai form in gas phase. 

The 300 MHz H-NMR spectrum of the 5-methylhexadiene polymer is shown in Figure 3. The peak intensity in the olefinic region was found to be 7.7% of the total intensity and is close to the theoretical value of 8.3. The general features of the spectrum are also in agreement with the arrangement of 1,2-structural units in a regular head-to-tail sequence. The measured chemical shifts and assignments are listed in Table I. 

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