Analytic potential surfaces and diabatic interaction matrix elements between electronic states in the inert gas atom-halogen molecule system: Ion-pair states

T. V. Shcherbul', A. V. Zaitsevskii, A. A. Buchachenko, N. F. Stepanov

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)

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-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.

Original languageEnglish
Pages (from-to)511-520
Number of pages10
JournalRussian Journal of Physical Chemistry A
Volume77
Issue number4
Publication statusPublished - 1 Apr 2003
Externally publishedYes

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