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Computational Modeling of the Fluorescence of Bacterial Spores.
Final rept. Feb 94-Aug 95,
EDGEWOOD RESEARCH DEVELOPMENT AND ENGINEERING CENTER ABERDEEN PROVING GROUNDMD
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We interpret the fluorescence of bacterial spores by studying the fluorescence of dipicolinic acid 2,6- pyridinedicarboxylic acid and its ion by performing calculations with the Gaussian 92 Program Package. We derived the optimized geometries, charge densities, energies, and vibrational frequencies for the ground state and first excited singlet state of dipicolinic acid and its ion by performing 6 in 6 complete active state MCSCF computations using a 6-31G basis set.
APPROVED FOR PUBLIC RELEASE