Quantum Dynamics of State Preparation, Intramolecular       Relaxation, and Unimolecular Reaction of Highly             Vibrationally Excited Molecules
{'Code': '03090004', 'Directorate': {'LongName': 'Direct For Mathematical & Physical Scien'}, 'Division': {'LongName': 'Division Of Chemistry'}}
{'SignBlockName': 'David M. Stanbury'}
This project in the Theoretical and Computational Chemistry                     program concerns exact quantum theoretical calculations of the                  dynamics, spectroscopy and photochemistry of highly excited                     molecules.  These studies will be of direct importance in                       relating experimental observables to detailed molecular                         properties, including the accurate description of high energy                   vibrational modes, the assignment of vibrational spectra in                     terms of these modes, the analysis of predissociative spectra                   in terms of state-specific unimolecular reaction, and the                       preparation of excited molecules with ultrafast pulsed lasers.                                                                                                  Vibrational modes of high energy will be studied both by simple                 approximate methods such as self-consistent field techniques                    and by exact variational calculations.  Extended versions of                    the complex coordinate method will be used to study vibrational                 predissociative resonances for determination of the molecular                   couplings and dynamics whcih govern the unimolecular lifetime.                  Intramolecular vibrational resonances in molecules with high                    state densities will be studied by an optical potential                         technique to characterize the high energy states prepared by                    pulsed lasers.  The dynamics of such states will also be                        calculated to reveal the spectroscopic consequences of the                      competition of state preparation with unimolecular dynamics.
{'FirstName': 'John', 'LastName': 'Hutchinson', 'EmailAddress': 'jshutch@rice.edu', 'StartDate': '08/01/1988', 'EndDate': None, 'RoleCode': 'Principal Investigator'}
{'Name': 'William Marsh Rice University', 'CityName': 'Houston', 'ZipCode': '770051827', 'PhoneNumber': '7133484820', 'StreetAddress': '6100 MAIN ST', 'CountryName': 'United States', 'StateName': 'Texas', 'StateCode': 'TX'}
{'Code': '1954', 'Text': 'QUANTUM CALCULATIONS'}
{'url': 'https://www.nsf.gov/awardsearch/download?DownloadFileName=1988&All=true', 'xml': '8813841.xml'}