title: Long range intermolecular interactions between the alkali diatomics Na(2), K(2), and NaK.
abstract: Long range interactions between the ground state alkali diatomics Na(2)-Na(2), K(2)-K(2), Na(2)-K(2), and NaK-NaK are examined. Interaction energies are first determined from ab initio calculations at the coupled-cluster with singles, doubles, and perturbative triples [CCSD(T)] level of theory, including counterpoise corrections. Long range energies calculated from diatomic molecular properties (polarizabilities and dipole and quadrupole moments) are then compared with the ab initio energies. A simple asymptotic model potential E(LR)=E(elec)+E(disp)+E(ind) is shown to accurately represent the intermolecular interactions for these systems at long range.
authors.affiliation: Department of Chemistry, Wartburg College, Waverly, Iowa 50677, USA.
authors.forename: Warren T
authors.initials: WT
authors.lastname: Zemke
authors.forename: Jason N
authors.initials: JN
authors.lastname: Byrd
authors.forename: H Harvey
authors.initials: HH
authors.lastname: Michels
authors.forename: John A
authors.initials: JA
authors.lastname: Montgomery
authors.forename: William C
authors.initials: WC
authors.lastname: Stwalley