title: Ab initio study of the electronic structure of zinc oxide and its ions, ZnO(0,+/-). Ground and excited states.
abstract: The species ZnO and ZnO(+/-) have been studied by variational multireference and coupled-cluster [RCCSD(T)] methods employing augmented basis sets of quintuple cardinality. Full potential energy curves are reported for 13, 10, and 2 bound states of ZnO, ZnO(+), and ZnO(-), respectively. All our results are in excellent agreement with existing experimental findings.
authors.affiliation: Department of Chemistry, Laboratory of Physical Chemistry, National and Kapodistrian University of Athens, P.O. Box 64004, Zografou, Athens 157 10, Greece.
authors.forename: Constantine N
authors.initials: CN
authors.lastname: Sakellaris
authors.forename: Aristotle
authors.initials: A
authors.lastname: Papakondylis
authors.forename: Aristides
authors.initials: A
authors.lastname: Mavridis