Computer Simulation of Classical and Quantum Phenomena in   the Condensed Molecular Systems
{'Code': '03090004', 'Directorate': {'LongName': 'Direct For Mathematical & Physical Scien'}, 'Division': {'LongName': 'Division Of Chemistry'}}
{'SignBlockName': 'Richard Hilderbrandt'}
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.
{'FirstName': 'Michael', 'LastName': 'Klein', 'EmailAddress': 'klein@temple.edu', 'StartDate': '01/15/1988', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
{'Name': 'University of Pennsylvania', 'CityName': 'Philadelphia', 'ZipCode': '191046205', 'PhoneNumber': '2158987293', 'StreetAddress': 'Research Services', 'CountryName': 'United States', 'StateName': 'Pennsylvania', 'StateCode': 'PA'}
{'Code': '1956', 'Text': 'STATISTICAL AND SIMULATIONS'}
{'url': 'https://www.nsf.gov/awardsearch/download?DownloadFileName=1987&All=true', 'xml': '8722481.xml'}