title: Potential Energy Curves for the Low-Lying Electronic States of K2+from ab Initio Calculations with All Electrons Correlated.
abstract: The electron affinity (EA) calculations based on the equation-of-motion coupled cluster method proved to be an efficient scheme in the treatment of potential energy curves (PECs) for alkali molecular ions, Me2+. The EA approach provides description of states obtained by an attachment of one electron to the reference, which for the Me2+is a doubly ionized Me2+2system. The latter has a very concrete advantage in the calculations of the PECs, since it dissociates into the closed-shell fragments (Me2+2→ Me++ Me+); hence, the restricted Hartree-Fock reference can be used in the whole range of interatomic distances. In this work accurate PECs and spectroscopic constants are obtained for the six lowest-lying electronic states of the K2+ion. The relativistic effects are included by adding appropriate terms of the Douglas-Kroll Hamiltonian to the one-electron integrals.
authors.affiliation: Institute of Chemistry University of Silesia , Szkolna 9, 40-006 Katowice, Poland.
authors.forename: Patrycja
authors.initials: P
authors.lastname: Skupin
authors.affiliation: Institute of Chemistry University of Silesia , Szkolna 9, 40-006 Katowice, Poland.
authors.forename: Monika
authors.identifier: http://orcid.org/0000-0002-0038-787X
authors.initials: M
authors.lastname: Musiał
authors.affiliation: Institute of Chemistry University of Silesia , Szkolna 9, 40-006 Katowice, Poland.
authors.forename: Stanisław A
authors.initials: SA
authors.lastname: Kucharski