화학공학소재연구정보센터
Chemical Physics Letters, Vol.482, No.1-3, 34-37, 2009
Theoretical studies on ground and excited states of the BrO4 radical
MRCI and DFT calculations were performed on ground state and excited states of the BrO4 radical. The ground state is confirmed to be (XB1)-B-2 in C-2v symmetry. MRCI vertical excitation energies (T-vert) were obtained for 24 states. The lowest T-vert values are 0.76 eV for 1(2)A(2), 1.40 eV for 1(2)B(2) and 2.25 eV for 1(2)A(1). Electronic transitions from the ground state to 1(2)A(1) and 2(2)A(1), vertically at 2.25 and 3.37 eV, are predicted. Optimized geometries, harmonic vibrational frequencies and adiabatic excitation energies (T-e) were obtained by DFT methods for seven excited states. T-e for 1(2)A(1) is 1.52 eV. (C) 2009 Elsevier B. V. All rights reserved.