Hydrogen isotope exchange between water and orthosilicic acid (H4SiO4) was modeled using B3LYP calculations and classical transition-state theory. Configurations of 1, 2, 3 and 7 water molecules and H4SiO4 were used to ...
Fundamental to the understanding of geochemical phenomena is the accurate determination of viable chemical reactions and their rates. The accurate determination of the rate constants of underlying chemical reaction are ...
Oxygen isotope exchange between H2O and H4SiO4 was modeled with ab initio calculations on H4SiO4 + 7H2O. Constrained optimizations were performed with the B3LYP/6–31+G(d,p) method to determine reactants, transition states, ...