1. Auto-dissociation of tritiated water
Maria A. Gomez, Laura Fernandez ‘08, Lindiwe Ndebele ‘08
Mount Holyoke College
Experimental range of kcal/mol
(kcal/mole)
B3LYP/6-311+(2d,p) is used to find the optimum energy of each species along with solvating waters. Quasi-chemical analysis is used to find the most probable solvated species.
With this analysis, pKw for each possible HTO dissociation and H2O dissociation is 15. We are exploring ways to obtain better anharmonic vibrational zero point estimates.