Kappa «■ Parameter

FIG. 3.1 Scattering Factors for the hydrogen atom. IAM, free atom SDS bonded atom as in H2, according to Stewart et al. (1965) k = 1.4, IAM density contracted with a kappa parameter equal to 1.4. 

PIJ ARE DIMENSIONLESS KAPPA PARAMETERS OF THE VAN LAAR MODEL) type 1, 1 and press RETURN. 

In a parameter study of the BKW equation of state one may adjust parameters alpha, beta and kappa, as well as the covolumes of the deton products... 

Cowan Fickett (Addnl Ref E) who performed BKW equation parameter study, showed that, for a given alpha and beta, one may adjust kappa to give the exptl vel for... 

Here P and Plm are monopole and higher multipole populations / , are normalized Slater-type radial functions ylm are real spherical harmonic angular functions k and k" are the valence shell expansion /contraction parameters. Hartree-Fock electron densities are used for the spherically averaged core and valence shells. This atom centered multipole model may also be refined against the observed data using the XD program suite [18], where the additional variables are the population and expansion/contraction parameters. If only the monopole is considered, this reduces to a spherical atom model with charge transfer and expansion/contraction of the valence shell. This is commonly referred to as a kappa refinement [19]. 

Figure 21. Electrostatic potential in the peptide plane of AcPhe calculated from the kappa refinement parameters (a) and fitted potential (b). Contours 0.05 e A-1.

A variety of parameters are included into the QSAR equation. Log P is a commonly used parameter and is obtained from Medchem or estimated using the CLOGP3 computer program. Molecular weight is calculated. In interspecies models the LD50 or LC50 value is incorporated as a typical parameter. Molecular connectivity indexes, electronic charge distributions, and kappa environmental descriptors have been proven as powerful predictors of toxicity. The efficacy of these values lies in the fact that each of these parameters describes a molecule in a fashion similar to that actually seen by the molecular receptors that initiate a toxic response. Substructural keys are identified with the help of the MOLSTAC substructural key system. MOLSTAC consists of five classes of descriptors ... 

KOPT OPTIMIZES PUKE COMPONENT KAPPA-1 PARAMETER IN THE PRSV EOS DO YOU WANT TO USE AH EXISTING DATA FILE (Y/K) " type Y (or y) and press RETURN. 

YOU MUST SUPPLY CRITICAL TEMPERATURE, CRITICAL PRESSURE, ACENTRIC FACTOR, PRSV KAPPA-1 PARAMETER FOR EACH COMPOUND, AMD A TEMPERATURE ALONG WITH A (PAIR OF) PREVIOUSLY SELECTED MODEL PARAMETER(S). ... 

KAPPA=KAPPA1 PARAMETER OF THE PRSV EOS INPUT TCI, PCI, wi, KAPPA-1 " enter508.1,46.96,. 30667,—0.00888, and press RETURN. 

PRSV KAPPA-1 PARAMETER FOR EACH COMPOUND, AMD A TEMPERATURE ALONG WITH A SET OF PREVIOUSLY SELECTED MODEL PARAMETERS. 

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