Because the objective of the calculation is now to calculate the distance at which a specific pressure occurs, rather than to calculate pressure at a given distance, calculations must follow a different order. [Pg.307]

Fig. 8. A1—E bond distances [calculated, experimental and Zreov(AlE)] of EtaAl—ETms3 adducts... |

scaled distance, calculated in Step 4 above, Equation 7.5b and Figure 7.2b (Reference 5), the blast durations can be calculated. Entering Figure 7.2b at the combustion-scaled distance for each endpoint overpressure, the dimensionless positive phase duration (t+) may be read from Curve 10. [Pg.48]

It is at this point that the bulk of the CPU time is utilized, since the number of distance calculations increases with the square of the number of chain segments. To reduce this time, an abbreviated check is made to determine if a given atomic cartesian coordinate is within a specified distance (e.g., 12 A) of the newly appended atom. Thus, the vast majority of existing segments are disposed of with one, or at most three, subtraction calculations rather than full calculations of the exact distance. Terms in the second moment from atoms outside this cubic volume are not included in the summation. This is valid because of the rapidity at which the magnitude of a term decreases with increasing separation. [Pg.284]

The estimate of the distance must now consider the estimate of the interstellar extinction Av, best estimated by the reddening Av can take several values and in calculations of molecular cloud chemistry typical values are of order 1 but may be as much as 5. The distance calculation in Equation 5.1 can be significantly perturbed so that an A v of 2.4 can reduce the apparent distance by a factor of 3. [Pg.122]

O-H stretching frequencies in cm-1. b Deviation (in cm 1) from the standard frequency for O-H stretching (3629 cm-1). c O- H distances calculated. " 0--H distances estimated from Dreiding stereomodels. [Pg.209]

As a consequence of the smaller covalence of Cu(TPP), the pyrrole proton tensors are nearly axially symmetric and the Cu-H distances calculated with the entire unpaired electron at the Cu(II) ion are in excellent agreement with X-ray data. The difference in covalency of Ag(TPP) and Cu(TPP) is also reflected by the s-spin densities on the pyrrole protons which amount to PH(Ag) = 0.15% and pH(Cu) = 0.093%, respectively. A comparison with the corresponding data of an Xa calculation on Cu(II)-porphine1725 (oh(Cu) = 0.071%) indicates that the state-of-the-art electronic structure calculation underestimates the amount of unpaired spin density on the porphyrin ring. [Pg.66]

bond distances calculated using H-73 basis set agree better with experiment than those obtained using aug-cc-pVQZ or aug-cc-pVTZ basis set, and are close to the highly accurate values computed using FVMO method. [Pg.65]

The multivariate tools typically used for the NIR-CI analysis of pharmaceutical products fall into two main categories pattern recognition techniques and factor-based chemometric analysis methods. Pattern recognition algorithms such as spectral correlation or Euclidian distance calculations basically determine the similarity of a sample spectrum to a reference spectrum. These tools are especially useful for images where the individual pixels yield relatively unmixed spectra. These techniques can be used to quickly define spatial distributions of known materials based on external reference spectra. Alternatively, they can be used with internal references, to locate and classify regions with similar spectral response. [Pg.254]

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