Covalent bond orders revisited: the open-shell case.
This article states the concept of covalent bond order for open-shell systems from the invariance properties of the first- and second-order reduced density matrices for all the components of a multiplet state. A general bond order definition is formulated in the framework of the electronic population analyses in the Hilbert space of atomic orbitals.
Alcoba
Diego R
DR
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires, Argentina.
Bochicchio
Roberto C
RC
Lain
Luis
L
Torre
Alicia
A