Theoretical Studies of Intramolecular and Fragmentation     Dynamics of van der Waals Molecules and Clusters
{'Code': '03090004', 'Directorate': {'Abbreviation': 'MPS', 'LongName': 'Direct For Mathematical & Physical Scien'}, 'Division': {'Abbreviation': 'CHE', 'LongName': 'Division Of Chemistry'}}
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In this project in the Theoretical and Computational Chemistry                  Subprogram of the Physical Chemistry Program, Gray will study                   the intramolecular and fragmention dynamics of van der Waals                    (vdW) molecules and clusters.  The dynamics of vdW systems have                 received much attention recently because supersonic jet,                        molecular beam and laser technology have permitted the intimate                 details of these reactions to be carefully probed.  The payoff                  has often been the observation of fascinating dynamics                          including mode specificity.  This research is aimed at a                        theoretical understanding of vdW dynamics using recently                        developed ideas and techniques from nonlinear dynamics, and at                  developing and extending simpler statistical theoretical                        approaches to vdW reaction dynamics.                                                                                                                            One conjecture of this research is that nonlinear resonances                    between vibrational and/or rotational modes, and phase space                    bottlenecks to energy flow and chemical reactivity play a                       significant and unifying role in understanding lifetimes and                    product distributions.  A variety of nonlinear dynamics ideas                   and methods -- including, for example, simple phase space                       projections and local estimates of frequencies and exponential                  separations -- will be applied to each system of interest to                    explore such possibilities.  An alternative RRKM theory --                      essentially a novel transition state theory of unimolecular                     reactions -- will be developed into a useful tool for                           estimating vdW reaction rates.  This involves constructing                      analytical and intuitive approximations to the phase space                      bottlenecks which turn out to be the correct transition states                  required by the theory.  The above program of research will be                  achieved by studying in detail several experimentally relevant                  and rather different vdW systems, all involving three or more                   degrees of freedom: NeCl2, ArHD and hydrogen bonded clusters of                 HF.
{'FirstName': 'Stephen', 'LastName': 'Gray', 'PI_MID_INIT': 'K', 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'Stephen K Gray', 'EmailAddress': None, 'NSF_ID': '000463247', 'StartDate': '08/01/1988', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
{'Name': 'Northern Illinois University', 'CityName': 'DEKALB', 'ZipCode': '601152828', 'PhoneNumber': '8157531581', 'StreetAddress': '1425 W LINCOLN HWY', 'StreetAddress2': None, 'CountryName': 'United States', 'StateName': 'Illinois', 'StateCode': 'IL', 'CONGRESSDISTRICT': '16', 'CONGRESS_DISTRICT_ORG': 'IL16', 'ORG_UEI_NUM': 'M2EEE68GGCY9', 'ORG_LGL_BUS_NAME': 'NORTHERN ILLINOIS UNIVERSITY', 'ORG_PRNT_UEI_NUM': None}
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{'Code': '1956', 'Text': 'STATISTICAL AND SIMULATIONS'}
{'url': 'https://www.nsf.gov/awardsearch/download?DownloadFileName=1988&All=true', 'xml': '8808654.xml'}