Theory of Transient, Collision-Induced Changes in Molecular Dipoles and Polarizabilities
{'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}
This project in the physical chemistry program focuses on the                   theoretical determination of transient, interaction-induced                     changes in molecular dipoles and polarizabilities on the time                   scale of molecular collisions.  Where overlap between the                       interacting molecules is slight, calculations will be based on                  the PI's nonlocal polarizability density model, which accounts                  for the distribution of polarizable matter throughout each                      molecule.  The model will be extended to include a practical                    means of computing nonlocal, nonlinear response.  The                           polarizability densities will be analyzed for physical content,                 and collision-induced properties of spectroscopic interest will                 be computed.  The PI will also apply reaction field theory to                   find dispersion contributions to the polarizabilities of                        anisotropic molecules for the first time, and extend the theory                 to frequency-dependent response.  To incorporate nonadditive                    exchange-polarization where overlap is moderate, the PI plans                   to perform density functional and exchange-perturbation                         calculations; the latter also include charge transfer.                          Required single-molecule moments, susceptibilities, and                         short-range pair properties will be determined by ab initio                     calculations.  Representative species to be studied include                     H2...H2, N2...N2, Ar...Ar, and Ar...HCl.  This research is                      important for its spectroscopic applications, since significant                 information on intermolecular dynamics can be extracted from                    collision-induced absorption and scattering spectra, if the two                 collision-induced dipoles and polarizabilities have been                        determined as functions of intermolecular distances, relative                   orientations, and vibrational frequency.
{'FirstName': 'Katharine', 'LastName': 'Hunt', 'PI_MID_INIT': 'C', 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'Katharine C Hunt', 'EmailAddress': 'huntk@msu.edu', 'NSF_ID': '000273798', 'StartDate': '01/01/1988', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
{'Name': 'Michigan State University', 'CityName': 'EAST LANSING', 'ZipCode': '488242600', 'PhoneNumber': '5173555040', 'StreetAddress': '426 AUDITORIUM RD RM 2', 'StreetAddress2': None, 'CountryName': 'United States', 'StateName': 'Michigan', 'StateCode': 'MI', 'CONGRESSDISTRICT': '07', 'CONGRESS_DISTRICT_ORG': 'MI07', 'ORG_UEI_NUM': 'R28EKN92ZTZ9', 'ORG_LGL_BUS_NAME': 'MICHIGAN STATE UNIVERSITY', 'ORG_PRNT_UEI_NUM': 'VJKZC4D1JN36'}
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{'Code': '195600', 'Text': 'STATISTICAL AND SIMULATIONS'}
{'url': 'https://www.nsf.gov/awardsearch/download?DownloadFileName=1987&All=true', 'xml': '8719473.xml'}