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THEORETICAL CALCULATIONS ON THE ELECTRONIC STATES OF XEH

PETSALAKIS, ID; THEODORAKOPOULOS, G; CONSTA, S. 1992. THEORETICAL CALCULATIONS ON THE ELECTRONIC STATES OF XEH. MOLECULAR PHYSICS 75 (4): 805-810.
Keywords Plus:
RARE-GAS HYDRIDES; CI CALCULATIONS; FLUORESCENCE; SPECTRUM; HYDROGEN; MATRIX; NEH

Abstract:
Configuration interaction calculations have been carried out on the ground and ten excited states of XeH. The results are in agreement with the existing experimental data on the Rydberg spectra of this system. In addition, secondary minima are found in the first two excited states (A 2-SIGMA+ and B'2 PI) at internuclear distance of 5.0 bohr, where the two states have charge-transfer character, in agreement with recent experimental findings. The present calculations are not of sufficient accuracy to reproduce the Van der Waals minimum of the ground state.