title: The nature of chemical bonds from PNOF5 calculations.
abstract: Natural orbital functional theory (NOFT) is used for the first time in the analysis of different types of chemical bonds. Concretely, the Piris natural orbital functional PNOF5 is used. It provides a localization scheme that yields an orbital picture which agrees very well with the empirical valence shell electron pair repulsion theory (VSEPR) and Bent's rule, as well as with other theoretical pictures provided by valence bond (VB) or linear combination of atomic orbitals-molecular orbital (LCAO-MO) methods. In this context, PNOF5 provides a novel tool for chemical bond analysis. In this work, PNOF5 is applied to selected molecules that have ionic, polar covalent, covalent, multiple (σ and π), 3c-2e, and 3c-4e bonds.
authors.affiliation: Kimika Fakultatea, Euskal Herriko Unibertsitatea (UPV/EHU) and Donostia International Physics Center, P.K. 1072, 20080 Donostia, Euskadi, Spain. jonmattin.matxain@ehu.es
authors.forename: Jon M
authors.initials: JM
authors.lastname: Matxain
authors.forename: Mario
authors.initials: M
authors.lastname: Piris
authors.forename: Jon
authors.initials: J
authors.lastname: Uranga
authors.forename: Xabier
authors.initials: X
authors.lastname: Lopez
authors.forename: Gabriel
authors.initials: G
authors.lastname: Merino
authors.forename: Jesus M
authors.initials: JM
authors.lastname: Ugalde