En-Ping Lu

Education

• • 2013 B.S., Chemistry, National Taiwan Normal University, Taiwan

Current Studies

    Structural evolution of ionized water radical cations (H2O)n+, n = 5 ~ 8 is studied by ab intio methods. A structure searching method based on previous understanding of the hydrogen bond (H-bond) network in neutral and protonated water cluster is found to be effective to cover a wide range of structural isomers of (H2O)n+. With these local minima, we can analyze both the size and temperature dependence of the structure of (H2O)n+ and solvation of OH radical. Agreements between our calculated IR spectra with experimental data in the free OH stretching region confirms that OH radical preferred to stay on the terminal site of the H-bond network for n=5 and n=6. Furthermore, we found OH radical begin to form H-bond with water molecules as a H-bond donor in n=7 and 8. Vibrational signatures of fully solvated OH were found to locate at 3200 ~ 3400 cm-1 coincides with the additional peaks found in previous experimental data obtained by Mizuse and Fujii.