The interatomic potential in the excited B31 state of HgKr is established and an estimation of the oscillator strength fXB is given by means of quantum calculations of suitable spectra of HgKr diatomics. Two kinds of experimentally examined spectra are taken into account: a thermally averaged 'hot' absorption spectrum occurring in the far wings of the Hg 253.7 nm line perturbed by Kr and a simple vibronic spectrum arising from B( nu '=0,. . .,14) from X( nu =0) transitions which was observed for supercooled molecules of HgKr. Assuming tentatively that the dipole moment of the transition B from X is independent of interatomic distance, calculations were performed for several forms of relevant potential curves and the resulting spectra were compared with the experimental ones.

A quantum simulation of the thermally averaged translational-rovibronic spectrum of Li*He associated with the 3D(Σ,Π,Δ)←2P(Σ,Π) and 3P(Σ,Π)←2P(Σ,Π) transitions is performed, using as input data accurate potentials and dipole transition moment functions derived from ab initio calculations. A few inaccuracies of the potentials existing in the previous simulation of this spectrum are corrected, and previously neglected bound states are taken into consideration. The spectral profiles arising from different molecular channels are calculated with a high degree of accuracy, and the total absorption cross section summed over all the contributions is compared with the experimental spectrum. It is demonstrated that the inclusion of bound states considerably improves the agreement with the experimental values which finally seems to be almost very good. This result testifies to the accuracy of input data used for simulation.

No abstract

No abstract

No abstract