A MOMENTUM-SPACE APPROACH TO MOLECULAR SIMILARITY

We review briefly a novel approach to the estimation of the similarity of two electron distributions. The momentum-space, rather than the much more familiar position-space, electron densities are compared. Many of the problems associated with the usual position-space procedures are avoided. Recent applications involving (i) the model series CH3OCH3, CH3SCH3, and CH3CH2CH3 and (ii) the C-F and C-H bonds in the series of fluoromethanes CHxFy (0 less-than-or-equal-to x less-than-or-equal-to 4; 0 less-than-or-equal-to y less-than-or-equal-to 4) are discussed. The latter also makes use of an efficient localization scheme.