A theoretical study with the density functional method was carried out on the adsorption of carbon monoxide on two kinds of tungsten-based small-sized bime
The population analysis in computational chemistry stands for estimating by calculation of the partial atomic charges of the studied molecule (Ramachandran et al.2008). The Mulliken population analysis is the most common type of such computation and HyperChem makes use of it. The atomic charge dist...
Further insight into the nature of the bonding in such carbonium ions is provided by the Mulliken population analysis (10) of the ab initio wavefunctions (Tables 2 and 3). Note first that the C-H bonds in the set of carbonium ions (CH,)', (FCH,)', and (F,CH)' are all polar ...