Accession Number : ADA326751

Title :   Computational Modeling of the Fluorescence of Bacterial Spores.

Descriptive Note : Final rept. Feb 94-Aug 95,

Corporate Author : EDGEWOOD RESEARCH DEVELOPMENT AND ENGINEERING CENTER ABERDEEN PROVING GROUNDMD

Personal Author(s) : Hameka, Hendrik F. ; Jensen, James O. ; Jensen, Janet L. ; Merrow, Clifton N. ; Vlahacos, Constantine P.

PDF Url : ADA326751

Report Date : FEB 1997

Pagination or Media Count : 27

Abstract : 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.

Descriptors :   *COMPUTATIONS, *FLUORESCENCE, *ULTRAVIOLET RADIATION, *BACTERIA, *SPORES, MATHEMATICAL MODELS, FREQUENCY, VIBRATION, OPTIMIZATION, GROUND STATE, CHARGE DENSITY.

Subject Categories : Microbiology
      Cybernetics
      Optics

Distribution Statement : APPROVED FOR PUBLIC RELEASE