The I2(B) predissociation by solving an inverse atoms-in-molecule problem

E. A. Pazyuk, A. V. Stolyarov, V. I. Pupyshev, N. F. Stepanov, S. Ya Umanskii, A. A. Buchachenko

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1 Citation (Scopus)


The valence electronic states of the iodine molecule are analysed by means of a simple atoms-in-molecule model which accounts for the lowest 2P states of iodine atoms and approximates the spin-orbit interaction by its atomic part. For this model, an inverse problem is solved, i.e. non-relativistic potential energy curves and diabatic couplings are determined by a least-squares fit to known relativistic potential energy curves. The resulting adiabatic wave functions are used to calculate the electronic matrix elements responsible for natural, hyperfine and magnetic predissociation of the iodine molecule in the BOu+ state. The results are in reasonable agreement with experimental data, being stable enough with respect to the variation of input relativistic potentials. They also indicate the importance of diabatic couplings between the non-relativistic states of the same symmetry.

Original languageEnglish
Pages (from-to)91-101
Number of pages11
JournalMolecular Physics
Issue number2
Publication statusPublished - 20 Jan 2002
Externally publishedYes


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