Comprehensive Ab Initio Calculation and Simulation on the Low-Lying Electronic States of TlX (X = F, Cl, Br, I, and At)

The low-lying electronic states of TlX (X = F, Cl, Br, I, and At) are investigated using the configuration interaction based complete active space third-order perturbat on theory [CASPT3(CI)] with spin-orbit Coupling accounted for. The potential energy curves and the corresponding spectroscopic constants are reported. The results are grossly in good agreement with the available experimental data. The absorption spectra are Simulated as well to reassign the experimental hands. The present results are also useful for guiding future experimental measurements. (C) 2008 Wiley Periodicals, Inc. J Comput Chem 30: 524-539. 2009