Density functional study of nitroprusside: Mechanism of the photochemical formation and deactivation of the metastable states
- Buchs, M. Chemistry Department, University of Fribourg, Switzerland
- Daul, Claude Chemistry Department, University of Fribourg, Switzerland
- Manoharan, P. T. Chemistry Department, University of Fribourg, Switzerland
- Schläpfer, Carl-Wilhelm Chemistry Department, University of Fribourg, Switzerland
-
25.11.2002
Published in:
- International Journal of Quantum Chemistry. - 2003, vol. 91, no. 3, p. 418-431
English
In this article, we present a theoretical investigation about the mechanism of the photochemical formation and deactivation of the metastable states observed in nitroprusside ions. The quantum chemical calculations are based on density functional theory. The peculiar photochemical and photophysical behavior of this molecule has attracted chemists' interest for a while. Due to this interest, many details on the nature of nitroprusside's ground state and its two metastable states were known. However, a clear picture of the reaction pathways between the three minima on the ground-state potential energy curve was still missing. By studying the excited states corresponding to all three minima, we could set up, in this work, a model explaining the photochemistry and photophysics responsible for the population of the three different states on the ground-state potential energy curve.
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Chimie
- Language
-
- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
-
- RERO DOC 4801
- DOI 10.1002/qua.10437
- Persistent URL
- https://folia.unifr.ch/unifr/documents/299760
Statistics
Document views: 50
File downloads:
- 1_daul_dfs.pdf: 206