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Theoretical/Experimental Investigations of the Structure and Dynamics of Highly Energetic Dication Species
Final rept. 1 Nov 1988-31 Oct 1991,
COLORADO UNIV AT BOULDER DEPT OF CHEMISTRY AND BIOCHEMISTRY
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Dications possess unusual electronic structures and bonding configurations. They display high energy releases and thus may serve as prototypes for molecular systems which have enormous energy per unit mass. This program combines a parallel experimental and theoretical approach to the study of gaseous molecular dication species. This includes spectroscopy, kinetics and reactions, and high level electronic structure calculations. Broad survey calculations with complete active space self-consistent field CAS-SCF wavefunctions have been carried out to characterize many of the hydride, fluoride, and oxide dication species. Highly accurate multireference configuration interaction MR-CI wavefunctions have established the electronic structures and stabilities of species such as CF2, F22, HS2, NF2 2, N2 2, C2 2, and PH. Vibrational and rotational constants, tunneling lifetimes, and transition strengths are obtained, providing to the experimental studies. Reactive studies have been carried out in a crossed beam arrangement on CO2, NO2, and HC with rare gases, and hydrogen. Selective product channels are observed and cross sections obtained. High resolution laser spectroscopy of the 3 pi sub u - 3 pi sub g transition in N2 2 has been obtained in a coaxial laserbeam apparatus by monitoring the threshold appearance of predissociated fragments. Detailed vibrational and rotational constants are obtained. Ions, Dications, Aaser, Ab initio, Theoretical.
APPROVED FOR PUBLIC RELEASE