Investigations on the Electronic Transitions and Photofragmentation of Bromine Molecule

The electronic transitions and excited-state fragmentation of bromine molecule have been studied within the visible-near UV continuum. The molar extinction coefficients in this study are derived by performing the wave packet simulations of nuclear motion. The quantum yields of the spin-orbit Br*(2P1/2) product at the different photon frequencies are determined as well. Employing the time-dependent density functional theory (TDDFT), the five highest occupied and the five lowest unoccupied orbitals of Br2 have been analyzed, the transition to C1Pu state is found to be most probable in the visible-near UV absorption band.