Effect of nuclear motion on the absorption spectrum of dipicolinic acid

J Chem Phys. 2007 Jan 14;126(2):024502. doi: 10.1063/1.2423017.

Abstract

Using semiclassical electron-radiation-ion dynamics, the authors have examined the effect of nuclear motion, resulting from both finite temperature and the response to a radiation field, on the line broadening of the excitation profile of 2,6-pyridinedicarboxylic acid (dipicolinic acid). With nuclei fixed, there is a relatively small broadening associated with the finite time duration of an applied laser pulse. When the nuclei are allowed to move, the excitation spectrum exhibits a much larger broadening, and is also reduced in height and shifted toward lower frequencies. In both cases, the excitation is due to well-defined pi to pi* transitions. The further inclusion of thermal motion at room temperature broadens the linewidth considerably because of variations in the molecular geometry: Transitions that had zero or negligible transition probabilities in the ground state geometry are weakly excited at room temperature.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Algorithms
  • Bacillus anthracis / chemistry*
  • Bacillus anthracis / isolation & purification*
  • Computer Simulation
  • Magnetic Resonance Spectroscopy / methods*
  • Models, Chemical*
  • Models, Molecular*
  • Picolinic Acids / analysis*
  • Picolinic Acids / chemistry*
  • Spores, Bacterial / chemistry
  • Spores, Bacterial / isolation & purification

Substances

  • Picolinic Acids
  • dipicolinic acid