Solvent Cage Effects and the Dynamics of Liquid State       Chemical Reactions
{'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 Theoretical and Computational Chemistry                  Subprogram of the Physical Chemistry Program, Adelman will                      study the dynamics of three elementary processes, vibrational                   energy relaxation, photolytic cage escape, and activated                        barrier crossing, which occur ubiquitously in liquid state                      chemistry.  The goals of the proposed research are four-fold:                   (i) To obtain an improved understanding of the solute motions                   which underlie these elementary processes;  (ii) To derive                      analytical formulas for observables like the vibrational energy                 relaxation time and the non-geminate quantum yield which                        transparently reflect the qualitative nature of the solute                      motions;  (iii) To develop practical semi-quantitative                          prescriptions for choosing molecular solute friction kernels;                   and  (iv) To develop simplified stochastic dynamics simulation                  methods for simulating the solute motions.                                                                                                                      This work should provide new fundamental understanding of                       liquid state reaction dynamics.  It also should provide                         quantitative frameworks for the interpretation of experimental                  data.  And lastly it should provide computational tools whose                   application will lead to further increases in knowledge.
{'FirstName': 'Steven', 'LastName': 'Adelman', 'PI_MID_INIT': 'A', 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'Steven A Adelman', 'EmailAddress': None, 'NSF_ID': '000309574', 'StartDate': '11/01/1988', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
{'Name': 'Purdue Research Foundation', 'CityName': 'WEST LAFAYETTE', 'ZipCode': '479064353', 'PhoneNumber': '3174946200', 'StreetAddress': '1281 WIN HENTSCHEL BLVD STE 2500', 'StreetAddress2': None, 'CountryName': 'United States', 'StateName': 'Indiana', 'StateCode': 'IN', 'CONGRESSDISTRICT': '04', 'CONGRESS_DISTRICT_ORG': 'IN04', 'ORG_UEI_NUM': 'C1G1LGYJF5G5', 'ORG_LGL_BUS_NAME': 'PURDUE RESEARCH FOUNDATION', 'ORG_PRNT_UEI_NUM': 'YRXVL4JYCEF5'}
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{'Code': '1956', 'Text': 'STATISTICAL AND SIMULATIONS'}
{'url': 'https://www.nsf.gov/awardsearch/download?DownloadFileName=1988&All=true', 'xml': '8803938.xml'}