## Abstract

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-I_{2} 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.

Original language | English |
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Pages (from-to) | 511-520 |

Number of pages | 10 |

Journal | Russian Journal of Physical Chemistry A |

Volume | 77 |

Issue number | 4 |

Publication status | Published - 1 Apr 2003 |

Externally published | Yes |