Electronic Theory of Simple Chemical Reactions
{'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 grant from the Theoretical and Computational Chemistry                     Program supports development of new methods for obtaining                       approximate solutions to the mathematical equations governing                   molecular electronic structure and the application of such                      techniques to a variety of important prototype chemical                         problems.  Method development will focus on analytic                            calculation of derivatives for correlated wavefunctions,                        allowing for more complete characterization of potential energy                 surfaces.  Applications will include studies of the structure                   and dynamics of conformers of 1,3 butadiene, the equilibrium                    geometry of the ammonia dimer, and reaction pathways for the                    formation of diketene and two closely related isomers.  These                   studies will improve our qualitative understanding of how                       chemical reactions occur.
{'FirstName': 'Henry', 'LastName': 'Schaefer III', 'PI_MID_INIT': 'F', 'PI_SUFX_NAME': 'III', 'PI_FULL_NAME': 'Henry F Schaefer III', 'EmailAddress': 'ccq@uga.edu', 'NSF_ID': '000329293', 'StartDate': '12/01/1987', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
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[{'Code': '1954', 'Text': 'QUANTUM CALCULATIONS'}, {'Code': '1956', 'Text': 'STATISTICAL AND SIMULATIONS'}]
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