Long range intermolecular interactions between the alkali diatomics Na(2), K(2), and NaK.
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.
Zemke
Warren T
WT
Department of Chemistry, Wartburg College, Waverly, Iowa 50677, USA.
Byrd
Jason N
JN
Michels
H Harvey
HH
Montgomery
John A
JA
Stwalley
William C
WC