Maximal probability domains in linear molecules

AbstractRegions of space are defined to maximize the probability to find a given number of electrons within. Their chemical significance and their relationship to the electron localization function (ELF) are explored by analyzing the results for a few linear molecules: LiH, BH, N2, CO, CS, C2H2, and C4H2. © 2005 Wiley Periodicals, Inc. J Comput Chem 26: 455–460, 2005