This project in the Theoretical and Computational Chemistry subprogram of the Physical Chemistry program involves using the the most modern and innovative computer simulation and modeling techniques to investigate problems of current interest to chemical physicists, namely structural and dynamical phenomena in molecular solids and liquids and the behavior of quantum solutes in polar fluids. Specifically, the constant-pressure molecular dynamics technique is used to develop appropriate potential models, to characterize disordered phases and study phase transitions in molecular systems. In addition, quantum Monte Carlo calculations are used to evaluate both the free energy change and volume change that accompany electron solvation in a polar fluid. Further, the method is used to compare and contrast the ionization of Li and Cs atoms in liquid ammonia and clusters. Finally, an adaptive distributed Gaussian basis set will be utilized in conjunction with the technique of simulated annealing to obtain the energy eigenvalues and eigenstates of an electron in liquid ammonia with the eventual goal of following the adiabatic dynamics of the coupled electron-solvent system.
