The electronic structure of complexes between halogen molecules in the ion-pair state and inert gas atoms was studied in the diatomics-in-molecule approximation using first-order perturbation theory with respect to intermolecular interaction. Analytic representations for fragment matrices and formulas that determine potential energy surfaces and diabatic interactions in complexes in first-tier ion-pair states were obtained. The developed approach was used to describe the electronic structure of the Ar-I2 system. The interaction potentials of the Ar-I+ and Ar-I- diatomic fragments used to parametrize the model were obtained in ab initio calculations. The topology and energy of potential surfaces and the symmetry properties of interaction matrix elements were characterized.
|Number of pages||10|
|Journal||Russian Journal of Physical Chemistry A|
|Publication status||Published - 1 Apr 2003|