Interaction potentials of the RG-I anions, neutrals, and cations (RG = He, Ne, Ar).
Interaction potentials of the iodine atom, atomic cation, and anion with light rare-gas atoms from He to Ar are calculated within the unified ab initio approach using the unrestricted coupled-cluster with singles and doubles and perturbative treatment of triples correlation treatment, relativistic small-core pseudopotential, and an extended basis set. Ab initio points are fit to a flexible analytical function. The calculated potentials are compared with available literature data, assessed in the I(-)-and I+-ion mobility calculations and the Ar-I(-)-anion zero electron kinetic-energy spectra simulations, and analyzed using the correlation rules. The results indicate a high precision of the reported potentials.
Buchachenko
A A
AA
Laboratory of Molecular Structure and Quantum Mechanics, Department of Chemistry, Moscow State University, Moscow 119992, Russia. alexei@classic.chem.msu.su
Tscherbul
T V
TV
Kłos
J
J
Szcześniak
M M
MM
Chałasiński
G
G
Webb
R
R
Viehland
L A
LA