Absorption spectra of Xe/F2 and Kr/F2 collision complexes. Short-range potential approach

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Abstract
A theory is developed which makes it possible to calculate the absorption spectrum of the collision complex atom A/molecule BC. The potential surface of the ground (initial) state is covalent (A+BC). When absorbing a photon, the molecular system goes over to the ionic state (A++BC−). The absorption spectrum corresponding to the reaction A+BC+ℏω→A++BC− is analyzed. The short‐range potential approach is developed and employed to calculate the absorption spectrum. The main problem considered in the article is finding the dipole moment of the transition as a function of the nuclear coordinates which determine the relative position of the atoms in the system atom–diatom. The theory developed uses the data about separate particles A, BC, A+, and BC− alone. It is applied to obtain the absorption spectra of Xe/F2 and Kr/F2 collision complexes. The results found have been compared with the experimental data available and good agreement has been stated. The sensitivity of the simulated spectra to the variation of the parameters of the task has been analyzed. A conclusion is drawn that the theory is perspective for the study of transition state spectra.