Water population analysis

Calculated Fukui Function for Formaldehyde in Gas and Solvent (Water) Phases at HF/6-31G Level Using Mulliken Population Analysis... 

Only a few physicochemical parameters can be measured by immersing the relevant instrument into a water body. In most cases a small fraction of a given water population or sample is collected and analyzed. The aim of taking samples or sampling is to extract a fraction of the water body that has chemical, physical, and biological properties identical to those of the bulk of the system to be studied. Ideally, all the characteristics of the sample, or at least, the parameters that are to be determined, should not change until the time of measurement. Only then can the results of the sample analysis be representative of the composition of the system under scrutiny. 

From the Mulliken population, we calculate the charge exchange differential cross section. For a more complex system, in Fig. 6, the preliminary results for the direct and charge transfer differential cross section are shown for protons colliding with water at 5.0 keV as obtained by the Mulliken population analysis combined with the Schiff approximation [equation (23)]. Also for comparison we present the experimental results from Lindsay et al. [29]. 

Laser Fluorimeter As 2i source of biological information we propose the use of a multi-station (up to 12 sampling locations) towed sea water laser fluorimeter for water quality analysis specific to selected hydrocarbons which might be present in the area. The laser excites elements of the plankton population and that of calibrated hydrocarbons (e.g. breakdown products of munitions contents) present in the water. The fluorescent spectra are received through a fibre optic cable, split and counted through specific filters. From this data a direct correlation of the effects of pollution on the plankton population can be made. The system would be towed in conjunction with the multi-sensor towed array. 

Additionally, conformational population analysis revealed that peptide chain folding could be triggered by putting together one extended form and one water molecule [53]. This microsolvation-induced isomerisation on the residue scale... 

PEF employs partial atomic charges (identical for related atom types) selected from a Mulliken population analysis of a minimal basis set wavefunction computed for a-D-Glcp. Although the relatively low magnitude of these partial atomic charges renders them unsuitable for applications with common models for explicit water, the PEF422 parameters were optimized for modeling isolated carbohydrates, in vacuo, with a dielectric constant (e) of 3 Debye. ... 

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