Computational Aspects of Potential Energy Surfaces
{'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, McIver will                  develop methods aimed at efficiently evaluating                                 Born-Oppenheimer potential energy surfaces.  The results will                   be used in computing polyatomic rate constants, including                       tunnelling effects, for a number of reactions involving                         radicals and biradicals using Variational Transition State                      Theory.                                                                                                                                                         The critical bottleneck in such calculations is the evaluation                  of the Reaction Path Hamiltonian which underlies virtually all                  currently used polyatomic rate theories.  Three lines of attack                 on this bottleneck will be pursued:  development of a formalism                 which explicitly relates the Reaction Path Hamiltonian                          coordinates (the reaction path and transverse vibration) and                    coupling constants to potential energy derivatives; development                 of techniques for speeding up the calculation of potential                      energy surfaces using self consistent field wavefunctions; and                  implementation of the methods on a distributed memory parallel                  computer.  The computer codes will be developed with the aid of                 symbolic algebra software and a parallel computer simulator,                    both of which operate on a modestly configured workstation.
{'FirstName': 'James', 'LastName': 'McIver', 'PI_MID_INIT': 'W', 'PI_SUFX_NAME': 'JR', 'PI_FULL_NAME': 'James W McIver', 'EmailAddress': None, 'NSF_ID': '000399084', 'StartDate': '06/01/1988', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
{'Name': 'SUNY at Buffalo', 'CityName': 'AMHERST', 'ZipCode': '142282577', 'PhoneNumber': '7166452634', 'StreetAddress': '520 LEE ENTRANCE STE 211', 'StreetAddress2': None, 'CountryName': 'United States', 'StateName': 'New York', 'StateCode': 'NY', 'CONGRESSDISTRICT': '26', 'CONGRESS_DISTRICT_ORG': 'NY26', 'ORG_UEI_NUM': 'LMCJKRFW5R81', 'ORG_LGL_BUS_NAME': 'RESEARCH FOUNDATION FOR THE STATE UNIVERSITY OF NEW YORK, THE', 'ORG_PRNT_UEI_NUM': 'GMZUKXFDJMA9'}
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{'Code': '1956', 'Text': 'STATISTICAL AND SIMULATIONS'}
{'url': 'https://www.nsf.gov/awardsearch/download?DownloadFileName=1988&All=true', 'xml': '8803072.xml'}