Quantum Reactive Scattering in Three Dimensions Using       Hyperspherical (APH) Coordinates (Chemistry)
{'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}
This grant is funded from the Theoretical and Computational                     Chemistry program under the Computational Science and                           Engineering Initiative.  Its purpose is to study simple                         chemical reactions in full quantum-mechanical detail to gain                    understanding of the complex changes that take place when an                    atom reacts with a two-atom molecule.  The general area of this                 research has been singled out by the National Research Council                  in its recent report, "Opportunities in Chemistry," as one of                   the most important unsolved problems in chemistry.                                                                                                              The recently developed Adiabatically adjusting Principal axis                   Hyperspherical (APH) coordinate formalism will be used to study                 three-body rearrangement processes.  Exact three-dimensional                    reactive scattering cross sections will be calculated for the                   systems D + H2 = HD + H and e+ + H = Ps + p+, using accurate                    potential energy surfaces.  The results will be used to                         interpret existing and future experimental data obtained at                     other research laboratories.  Also, exact S-matrices will be                    determined at several values of the total angular momentum for                  the systems F + H2 = HF + H and LiH + F = Li + HF.  The work                    involves close collaboration between Professor Parker's                         research group at Oklahoma and that of Dr. Russell Pack at Los                  Alamos Scientific Laboratory.
[{'FirstName': 'Russell', 'LastName': 'Pack', 'PI_MID_INIT': 'T', 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'Russell T Pack', 'EmailAddress': 'pack@lanl.gov', 'NSF_ID': '000413406', 'StartDate': '09/01/1987', 'EndDate': None, 'RoleCode': 'Co-Principal Investigator'}, {'FirstName': 'Gregory', 'LastName': 'Parker', 'PI_MID_INIT': 'A', 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'Gregory A Parker', 'EmailAddress': 'parker@mail.nhn.ou.edu', 'NSF_ID': '000425792', 'StartDate': '09/01/1987', 'EndDate': None, 'RoleCode': 'Principal Investigator'}]
{'Name': 'University of Oklahoma Norman Campus', 'CityName': 'NORMAN', 'ZipCode': '730193003', 'PhoneNumber': '4053254757', 'StreetAddress': '660 PARRINGTON OVAL RM 301', 'StreetAddress2': None, 'CountryName': 'United States', 'StateName': 'Oklahoma', 'StateCode': 'OK', 'CONGRESSDISTRICT': '04', 'CONGRESS_DISTRICT_ORG': 'OK04', 'ORG_UEI_NUM': 'EVTSTTLCEWS5', 'ORG_LGL_BUS_NAME': 'UNIVERSITY OF OKLAHOMA', 'ORG_PRNT_UEI_NUM': None}
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{'Code': '1954', 'Text': 'QUANTUM CALCULATIONS'}
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