Computer Simulation of Chemical Dynamics
{'Code': '03090004', 'Directorate': {'Abbreviation': 'MPS', 'LongName': 'Direct For Mathematical & Physical Scien'}, 'Division': {'Abbreviation': 'CHE', 'LongName': 'Division Of Chemistry'}}
{'SignBlockName': 'David M. Stanbury', 'PO_EMAI': None, 'PO_PHON': None}
The main theme of this project, in the Theoretical and Computational            Chemistry program, is the study of how energy is distributed within             molecules and the influence of that distribution on chemical                    reactivity.  This research is fundamental in nature, but its                    significance lies in its potential to increase our ability to control           the course of chemical reactions to achieve specific products.                                                                                                  The study encompasses three topics.  In the first, compound state               resonances will be studied to determine whether energy can be localized         in particular molecular motions and if so, how unimolecular rate                constants are affected; calculations will be performed on energy flow           following excitation into a local mode.  The second part involves               calculations on complex polyatomic systems for which analytic potential         energy surfaces must be derived; reaction dynamics will be followed on          these surfaces.  Finally, different theoretical methods will be studied         and assessed for their accuracy in describing compound state resonance          positions and widths; particularly important will be an assessment of           the accuracy of transition-state theory for ion-molecule reactions.
{'FirstName': 'William', 'LastName': 'Hase', 'PI_MID_INIT': 'L', 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'William L Hase', 'EmailAddress': 'bill.hase@ttu.edu', 'NSF_ID': '000398607', 'StartDate': '09/01/1987', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
{'Name': 'Wayne State University', 'CityName': 'DETROIT', 'ZipCode': '482023692', 'PhoneNumber': '3135772424', 'StreetAddress': '5700 CASS AVE STE 4900', 'StreetAddress2': None, 'CountryName': 'United States', 'StateName': 'Michigan', 'StateCode': 'MI', 'CONGRESSDISTRICT': '13', 'CONGRESS_DISTRICT_ORG': 'MI13', 'ORG_UEI_NUM': 'M6K6NTJ2MNE5', 'ORG_LGL_BUS_NAME': 'WAYNE STATE UNIVERSITY', 'ORG_PRNT_UEI_NUM': None}
{'Name': None, 'CityName': None, 'StateCode': None, 'ZipCode': None, 'StreetAddress': None, 'CountryCode': None, 'CountryName': None, 'StateName': None, 'CountryFlag': None, 'CONGRESSDISTRICT': None, 'CONGRESS_DISTRICT_PERF': '""'}
{'Code': '1954', 'Text': 'QUANTUM CALCULATIONS'}
{'url': 'https://www.nsf.gov/awardsearch/download?DownloadFileName=1987&All=true', 'xml': '8706726.xml'}