Homolytic molecular dissociation in natural orbital functional theory
Abstract
The dissociation of diatomic molecules of the 14-electron isoelectronic series N2, O2+2, CO, CN− and NO+ is examined using the Piris natural orbital functional. It is found that the method describes correctly the dissociation limit yielding an integer number of electrons on the dissociated atoms, in contrast to the fractional charges obtained when using the variational two-particle reduced density