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Effect of nuclear motion on the absorption spectrum of dipicolinic acid.
- Source :
-
Journal of Chemical Physics . 1/14/2007, Vol. 126 Issue 2, p024502. 7p. 1 Diagram, 1 Chart, 13 Graphs. - Publication Year :
- 2007
-
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 π to π* 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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 126
- Issue :
- 2
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 23761867
- Full Text :
- https://doi.org/10.1063/1.2423017