Atmospheric Triatomic Molecular Studies.
Final rept. 1 Mar 78-31 May 80,
SCIENCE APPLICATIONS INC OAK BROOK IL
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A systematic study at the SCF and MCSCFCI level has been made of several of the fifteen triatomic atmospheric molecules which have formed the focus on this and previous work. In addition a powerful new Multiconfiguration Self Consistent Field MCSCF method has been developed and partially implemented. Also, in order to achieve accurate electron affinities and ionization potentials, a new scheme for configuration selection has been developed called the differential correlation energy method. This method has been tested on the processes CN yields CN- and CO2- yields CO2.
- Atomic and Molecular Physics and Spectroscopy