Calculator, mode

Fig. 13. The low-frequency vibrational mode spectrum for 5CB in several phases. The calculated mode frequencies are shown as tick marks along the bottom...

Fig. 9.9 The calculated mode profiles for (a) a surface plasmon mode propagating along a 50 nm thick Au film, with an excitation wavelength of X 800 nm (note the plasmon field amplitude within the Au film is multiplied by 10 for clarity), and (b) a silicon PWEF waveguide with silicon core thickness of 220 nm, for an input wavelength of X 1550 nm...

Figure 11.35. Comparison between various calculated modes of solidification in an austenitic stainless steel from Yamada and Matsumiya (1992).

A full report of the defined integrals can be listed in a report dialog box, including the size or width of the integral region (in data points), the start and end rows and columns (number and ppm), the integral value (absolute, normalised) and the calculation mode used. 

The calculated modes at 1282, 1296, and 1306 cm-1 represent motions of the diazene moiety. The assignment of these vibrations in (101) as overtones of the modes at about 650 cm-1, which was confirmed by the experimental spectra of the isotopomers, was well reproduced by the calculations (103), in which we used the harmonic oscillator model as a zeroth-order approximation for the estimation of the overtone wavenumbers. 

Illuminance calculation mode (0 = none) ILLUM (Luminance and efficacy may be selected)... 

MONSE ET AL. Isotope-effect Calculation Mode Vibrational Frequencies... 

Shear Strain at Band initiation Calculated mode ... 

The NH ob coordinate makes contributions to modes above 500 cm" at 609, 583, 565, and 498 cm". A medium-intensity band in the IR at 599 cm" is observed to disappear on N-deuteration, and is very well accounted for by the first of the above calculated modes. It is interesting that the general prediction that amide V frequencies of jS turns are found below those of the a helix and jS sheet is supported by the results on this molecule. 

In Table XXVI we also list the observed IR and Raman bands in the amide III and V regions that weaken or shift on N-deuteration, and the calculated modes containing NH ib or NH ob, respectively, that can be assigned to them. Despite the prediction for the standard turn that amide III frequencies should occur above about 1300 cm" (see Table XXI), we find two clearly N-deuteration-sensitive bands below, at 1271 and 1241 cm" , that are well accounted for by the calculation. This arises from the different forms of the normal modes for the two molecules, particularly the C C > (Leu) s contribution to the 1237-cm" mode. A similar consideration may apply to the 687-cm (IR) band, which is much higher than the highest predicted mode of the standard turn The CH2 r contribution in the latter case is absent for the tripeptide. 

Whether for a completely new development, or for the simple purchase of a commercially available computerised system, the user requirements have to be defined and compiled in an as specific and complete manner as possible. The new HPLG system, e.g., should be able to detect the test item at a predefined sensitivity and to allow different calculation modes for study-specific... 

Figure 6b shows comparison of calculated mode effective index using the analytic 4x4 matrix approach [18, 39] and using the rigorous coupled wave approach (RCWA) [40]. The agreement is excellent, hence confirming that it is possible to use the 4 x 4 matrix approach for the design of GMR structures. 

The simulator offers several different calculation modes designed to display a particular property of a pulse or sequence fragment in the most appropriate manner. The application of the different calculation modes is summarized below. 

Calculation mode Shaped pulse Sequence fragment... 

Loading the file ch4321.cfg set the Calculation mode to Shaped pulse in the Calculate I Setup dialog box and in the SPNAMO filename box enter the filename. .. wave gauss.shp. Close the dialog box OK. In the Calculate I Time... 

In pyridine the calculated modes at 741 cm-1 and 784 cm-1 (corresponding to 704 cm-1 and 748 cm-1 in experimental spectra [10]) can be described as a symmetric bending out-of-plane (oop) of the molecule including all atoms. Since the calculated spectra fail to reproduce the proper relation between the intensities between these two modes of pyridine one can probably not expect the intensity relations of the isomers of PPY to be reliable in this region. 

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