Chemical Physics Letters, Vol.369, No.1-2, 214-219, 2003
Time-dependent DFT study on the electronic states of BBr
Using time-dependent density functional theory (TDDFT), the vertical excitation energies of BBr molecule are calculated, and the RPBE functional which has the optimum results is selected, to compute the potential energy curves of the ground, the 12 valence and the 4 Rydberg excited states of BBr. The equilibrium bond distances, the vibrational frequencies and the excitation energies of nine bound states are obtained. In order to improve the theoretical results, the spin-orbital coupling effects are computed for the ground and the first excited states. Finally, the transition properties are predicted. (C) 2003 Elsevier Science B.V. All rights reserved.