Abstract
We attempt to interpret the fluorescence of dipicolinic acid(2,6-pyridinedicarboxylic acid) and its ion by performing 6 in 6 complete active space MCSCF computations with the gaussian 92 program package using a 6-31G basis set. We report optimized geometries, charge densities, energies and vibrational frequencies for the ground state and first excited singlet state of dipicolinic acid and its ion. The theoretical results are used to predict and interpret the fluorescence of the acid and ion. It is argued that the results are relevant to the study of bacterial spores.
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