Charge partitioning by zerohyphen;flux surfaces: The acidities and basicities of simple aliphatic alcohols and amines

摘要

The zerohyphen;flux surface criterion for the partitioning of the total molecular electron density is investigated in order to determine the sensitivity of the populations to basis set. Electron populations obtained from this criterion are used to rationalize the acidities and basicities of simple aliphatic alcohols and amines.