Theoretical Investigations of the Electronic Structure of   Molecules
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In this project in the Theoretical and Computational Physical                   Chemistry Program of the Chemistry Division, Professor Parr                     will investigate alternative techniques for treating molecular                  electronic structure. Density functional methods will be used                   to develop new, computationally efficient methods for                           calculation of molecular properties and correlation energy.                                                                                                     Electronegativity, hardness and softness, local hardness and                    softness, and reactivity index are chemical concepts derivable                  from density-functional theory to gain more insight into HSAB                   theory.  The Harris-Pratt-Yang path integral approach to                        Kohn-Sham density-functional theory will be developed, as well                  as ensemble description of individual molecules.  Entropy                       considerations and information theory will be used, along with                  the second order density matrix, wherein the cusp condition is                  used to advantage.
{'FirstName': 'Robert', 'LastName': 'Parr', 'PI_MID_INIT': 'G', 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'Robert G Parr', 'EmailAddress': None, 'NSF_ID': '000213295', 'StartDate': '05/01/1989', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
{'Name': 'University of North Carolina at Chapel Hill', 'CityName': 'CHAPEL HILL', 'ZipCode': '275995023', 'PhoneNumber': '9199663411', 'StreetAddress': '104 AIRPORT DR STE 2200', 'StreetAddress2': None, 'CountryName': 'United States', 'StateName': 'North Carolina', 'StateCode': 'NC', 'CONGRESSDISTRICT': '04', 'CONGRESS_DISTRICT_ORG': 'NC04', 'ORG_UEI_NUM': 'D3LHU66KBLD5', 'ORG_LGL_BUS_NAME': 'UNIVERSITY OF NORTH CAROLINA AT CHAPEL HILL', 'ORG_PRNT_UEI_NUM': 'N8DMK1K4C2K5'}
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{'Code': '1954', 'Text': 'QUANTUM CALCULATIONS'}
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