Computer Coefficients

All m oleciilar orbitals are com biiiations of the same set of atom ic orbitals they differ only by their LCAO expansion coefficients. HyperC hem computes these coefficients, C p. and the molecular orbital energies by requiring that the ground-state electronic energy beat a minimum. That is, any change in the computed coefficients can only increase the energy. 

A projected CNDO/INDO guess uses the computed coefficients from a minimum basis set CNDO/INDO calculation and then... 

The pair correlation functions can be expressed directly in terms of the computed coefficients from Eq. (61) in particular, the number-number pair distribution function gN ir) and the number-number structure factor SNN k). Thus,... 

For these activities, the preprocessor computes coefficients in the following refinery LP rows ... 

Central reactivity coefficients are closely related to neutron net-production cross sections of the samples that, in turn, are related to criticality. By establishing the bias in the computed coefficients, one may obtain improved estimations of critical dimensions. Six-group cross-section sets, developed for the above isotopes, have been used in this fashion to give the following bare-sphere critical mass estimates. 

This result conforms with the computed coefficients given in Table 3. 

The precision of the procedure has been investigated by Morris and Riley (1966) who carried out 10 replicate analyses on an average bromide concentration of 0.060S8g/kg. TTie computed coefficient of variation was 0.15 %. 

It is a simple matter to compute coefficients A and B for each peak of interest by linear regression and then find the peaks predicted retention factors at specific temperatures, as shown earlier in this chapter. However, the peaks predicted retention times and not just their retention factors are needed for chromatogram simulation and resolution calculations in the absence of the extensive retention measurements used in the earlier examples. The scenario gets more complex as we combine the effects of temperatme, pressure drop, and column dimensions as required for a more complete column system model. 

Finally going to individual molecular analysis, the bilinear E=E(x, t ) equation with computed coefficients from Table 3.25 is employed on electronegativity and chemical hardness data of Table 3.24 to produce the actual computed excitation energies together with the associate residues for both oscillating strengths I II of Table 3.24, with the results collected in Table 3.26. 

Thus, all previously-computed coefficients ao,..., av remain unchanged. 

C COMPUTED COEFFICIENTS. IT IS ASSUMED THAT THE ENTHALPY VALUES ... 

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