Chemical bonding and reactivity: a local thermodynamic viewpoint

The possibility of gaining insight into chemical bonding and reactivity thr ough various local temperatures and associated entropy densities is explore d. Comparisons of these quantities with other local reactivity descriptors like the electron density, the Laplacian of the density, the Fukui function and the electron localization function are made. The water molecule has be en chosen as a prototype for analyzing the above-mentioned quantities. The global entropies are also calculated for the atoms He to Ne. Most of the lo cal quantities preserve the molecular symmetry and some are well suited for use as reactivity indices. (C) 1999 Elsevier Science B.V. All rights reser ved.