Temperature dependent absorption spectra of Br, Br, and Br in aqueous solutions

Lin, M.; Archirel, P.*; Van-Oanh, N. T.*; Muroya, Yusa*; Fu, H.*; Yan, Y.*; Nagaishi, Ryuji ; Kumagai, Yuta   ; Katsumura, Yosuke*; Mostafavi, M.*

The absorption spectra of Br and Br in aqueous solutions are investigated by pulse radiolysis techniques from room temperature to 380 and 350C, respectively. The weak temperature effect on the absorption spectra of Br and Br is because in these two systems, the transition occurs between two valence states. We performed classical dynamics of hydrated Br system at 20 and 300C under pressure of 25 MPa. This shows that the first water shell is strongly bound to the anion whatever the temperature. The first two water shells form a cavity of a roughly spherical shape around the anion. By TDDFT method, we calculated the absorption spectra of hydrated Br at two temperatures and we compared the results with the experimental data.