Computational Modeling of the Fluorescence of Bacterial Spores.

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.

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Document Details

Document Type
Technical Report
Publication Date
Feb 01, 1997
Accession Number
ADA326751

Entities

People

  • Clifton N. Merrow
  • Constantine P. Vlahacos
  • Hendrik F. Hameka
  • James O. Jensen
  • Janet L. Jensen

Organizations

  • Edgewood Chemical Biological Center

Tags

Communities of Interest

  • Air Platforms
  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Absorption
  • Absorption Spectra
  • Abstracts
  • Atomic Charge
  • Atoms
  • Charge Density
  • Computational Modeling
  • Computations
  • Electrons
  • Experimental Data
  • Fluorescence
  • Frequency
  • Geometry
  • Ground State
  • Raman Spectra
  • Spectra
  • Spores

Fields of Study

  • Chemistry
  • Physics

Readers

  • Chemistry (specifically Chemical Fluorescence)
  • Military/Explosive Ordnance Disposal (EOD) Technology
  • Quantum Chemistry