Vectorization techniques description

In order to get better insight into the nature of the isotope effect involved in these ion-molecule reactions, we are currently attempting to treat stripping reactions by the technique of wave vector analysis which has been successful in nuclear stripping reactions (11). The model is primarily classical, but it incorporates the vibrational and rotational properties of the molecule-ions which may be important. A brief description of the method follows. 

Dataset 2 was used for two different analyses. In the first we determined whether the 3D-LogP description could be used in combination with regression-based techniques to effectively model a chosen end-point, in this case log Poct. In the second analysis, the log Poct repredicted by using the 3D-logP vector are shown to be conformation dependent for the di-peptide GlnPhe. The conformational sensitivity of the descriptor is thus demonstrated. 

In this work we will be specially concerned with intra- and interchain contact and dipolar interactions and will ignore the above-mentioned other terms, despite the fact that they may be relevant in particular cases. We should also make clear that the NMR technique gives the total spin-lattice relaxation rate over all q vectors. Therefore, it will be necessary to make a thorough analysis of the data to extract the relevant components. On the other hand, a complete theory of the spin-lattice relaxation rate in organic conductors is still lacking. In our description we try to point out some of the main features, the temperature and field dependence. 

The molecular beam and laser techniques described in this section, especially in combination with theoretical treatments using accurate PESs and a quantum mechanical description of the collisional event, have revealed considerable detail about the dynamics of chemical reactions. Several aspects of reactive scattering are currently drawing special attention. The measurement of vector correlations, for example as described in section B2.3.3.5. continue to be of particular interest, especially the interplay between the product angular distribution and rotational polarization. 

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