Theory of Chemical Reactions in Solution
{'Code': '03090004', 'Directorate': {'Abbreviation': 'MPS', 'LongName': 'Direct For Mathematical & Physical Scien'}, 'Division': {'Abbreviation': 'CHE', 'LongName': 'Division Of Chemistry'}}
{'SignBlockName': 'Richard Hilderbrandt', 'PO_EMAI': None, 'PO_PHON': None}
In this project in the Physical Chemistry Program, Hynes will                   formulate theoretical descriptions of and perform numerical                     calculations on several important types of chemical reactions                   in solution.  The particular focus is on determining,                           understanding and predicting how the surrounding liquid solvent                 can alter the rates of these reactions.                                                                                                                         Computer simulations of electron transfer reactions, of the                     type important in electrochemistry, will be carried out to                      determine the role played by the motion of the solvent                          molecules in determining the reaction rates.  Related                           simulations of fluorescent radiation emitted after laser                        excitation will further elucidate this role.  Theoretical and                   numerical studies will be undertaken for proton transfer                        reactions of the type important in acid-base chemistry and                      catalysis.  An important feature here is determination of the                   role played by quantum mechanical tunneling in the reactions                    and how this could be affected by the solvent.  Theoretical                     studies will also be performed to understand and predict the                    fundamental mechanism of ionic dissociation reactions in                        solution and how the solvent can drastically alter the reaction                 behavior compared to the gas phase.  A final set of theoretical                 studies will determine how a solvent might sufficiently alter                   the flow of energy inside a highly vibrationally excited and                    reactive molecule to enhance the rate of the reaction.
{'FirstName': 'James', 'LastName': 'Hynes', 'PI_MID_INIT': 'T', 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'James T Hynes', 'EmailAddress': 'James.Hynes@colorado.edu', 'NSF_ID': '000475584', 'StartDate': '07/30/1993', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
{'Name': 'University of Colorado at Boulder', 'CityName': 'Boulder', 'ZipCode': '803090001', 'PhoneNumber': '3034926221', 'StreetAddress': '3100 MARINE ST', 'StreetAddress2': 'STE 481 572 UCB', 'CountryName': 'United States', 'StateName': 'Colorado', 'StateCode': 'CO', 'CONGRESSDISTRICT': '02', 'CONGRESS_DISTRICT_ORG': 'CO02', 'ORG_UEI_NUM': 'SPVKK1RC2MZ3', 'ORG_LGL_BUS_NAME': 'THE REGENTS OF THE UNIVERSITY OF COLORADO', 'ORG_PRNT_UEI_NUM': None}
{'Name': 'University of Colorado at Boulder', 'CityName': 'Boulder', 'StateCode': 'CO', 'ZipCode': '803090001', 'StreetAddress': '3100 MARINE ST', 'CountryCode': 'US', 'CountryName': 'United States', 'StateName': 'Colorado', 'CountryFlag': '1', 'CONGRESSDISTRICT': '02', 'CONGRESS_DISTRICT_PERF': 'CO02'}
{'Code': '1956', 'Text': 'STATISTICAL AND SIMULATIONS'}
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