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Density functional study of nitroprusside: Mechanism of the photochemical formation and deactivation of the metastable states

Buchs, M. ; Daul, Claude A. ; Manoharan, P. T. ; Schläpfer, Carl-Wilhelm

In: International Journal of Quantum Chemistry, 2003, vol. 91 (3), p. 418-431

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...