Theoretical Challenges in Transition-Metal Clusters which   include Main-Group Atoms
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In this project in the Theoretical and Computational Physical                   Chemistry Program of the Chemistry Division, Professor DeKock                   will examine the electronic structure and chemical bonding of a                 number of transition-metal clusters that include main-group                     atoms.                                                                                                                                                          The Fenske-Hall method will be applied to a cluster of cobalt,                  boron, and phosphorus atoms, to a cluster containing iron and                   phosphorus, to a cluster containing titanium, sulfur, and iron,                 to a cluster anion containing iron and sulfur, and to a cluster                 containing zirconium and phosphorus.  The reasons for change of                 mode of coordination and bond order upon a two-electron                         oxidation or reduction will be studied.  Additional transition                  metal atom complexes containing the disulfur ligand will be                     examined for their bonding properties and behavior toward                       oxidation or reduction.
{'FirstName': 'Roger', 'LastName': 'DeKock', 'PI_MID_INIT': 'L', 'PI_SUFX_NAME': None, 'PI_FULL_NAME': 'Roger L DeKock', 'EmailAddress': 'dekock@calvin.edu', 'NSF_ID': '000388413', 'StartDate': '09/01/1989', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
{'Name': 'Calvin University', 'CityName': 'GRAND RAPIDS', 'ZipCode': '495464301', 'PhoneNumber': '6165266000', 'StreetAddress': '3201 BURTON ST SE', 'StreetAddress2': None, 'CountryName': 'United States', 'StateName': 'Michigan', 'StateCode': 'MI', 'CONGRESSDISTRICT': '03', 'CONGRESS_DISTRICT_ORG': 'MI03', 'ORG_UEI_NUM': 'NNLQK7LNGL93', 'ORG_LGL_BUS_NAME': 'CALVIN UNIVERSITY', 'ORG_PRNT_UEI_NUM': 'NNLQK7LNGL93'}
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{'Code': '1954', 'Text': 'QUANTUM CALCULATIONS'}
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