Studies in Molecular Theory (Chemistry)
{'Code': '03090004', 'Directorate': {'Abbreviation': 'MPS', 'LongName': 'Direct For Mathematical & Physical Scien'}, 'Division': {'Abbreviation': 'CHE', 'LongName': 'Division Of Chemistry'}}
{'SignBlockName': 'Vickie Lewis', 'PO_EMAI': None, 'PO_PHON': None}
This project is funded under the Theoretical and Computational                  Chemistry program.  The work involves questions of fundamental                  theory of how the energy of a molecular system changes when the                 positions of the nuclei are varied.  The consequences of these                  changes can be quite subtle but still detectable                                experimentally, and properties of small clusters of alkali                      metal atoms are expected to be explained by the theoretical                     developments to be undertaken.                                                                                                                                  In more detail, earlier work on the implications of conical                     intersections between Born-Oppenheimer potential energy                         surfaces is to be extended in several directions.  Such                         intersections produce anomalous sign changes in electronic wave                 functions when the nuclear coordinates traverse a closed path                   around the intersection.  The past results on the effect of                     permutation symmetry for three and four identical nuclei are                    extended to the general case.  Professor Mead will study the                    generalization to phase changes and unitary transformations                     experienced by electronic wave functions representing Kramers                   doublets when the nuclear coordinates traverse closed paths,                    and the analogy with gauge field theories of elementary                         particles.  He will also obtain general functional forms for                    potential energy surfaces and derivative couplings for various                  systems.  The nonremovable derivative coupling, which cannot be                 transformed away by going to a diabatic basis, will be further                  studied, and the question of whether there are specific effects                 which can be attributed to it will be explored.
{'FirstName': 'C. Alden', 'LastName': 'Mead', 'PI_MID_INIT': None, 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'C. Alden Mead', 'EmailAddress': None, 'NSF_ID': '000396197', 'StartDate': '09/01/1987', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
{'Name': 'University of Minnesota-Twin Cities', 'CityName': 'MINNEAPOLIS', 'ZipCode': '554552009', 'PhoneNumber': '6126245599', 'StreetAddress': '200 OAK ST SE', 'StreetAddress2': None, 'CountryName': 'United States', 'StateName': 'Minnesota', 'StateCode': 'MN', 'CONGRESSDISTRICT': '05', 'CONGRESS_DISTRICT_ORG': 'MN05', 'ORG_UEI_NUM': 'KABJZBBJ4B54', 'ORG_LGL_BUS_NAME': 'REGENTS OF THE UNIVERSITY OF MINNESOTA', 'ORG_PRNT_UEI_NUM': None}
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{'Code': '1954', 'Text': 'QUANTUM CALCULATIONS'}
{'url': 'https://www.nsf.gov/awardsearch/download?DownloadFileName=1987&All=true', 'xml': '8713564.xml'}