QUANTUM-CHEMICAL STUDY OF THE ROLE OF CONICAL INTERSECTIONS IN PHOTOISOMERIZATION PROCESSES OF the [RuCl5NO]2- COMPLEX
V. I. Baranovskii, O. V. Sizova
Keywords: transition metal nitroso complexes, bond isomers, conical intersections, quantum-chemical calculation, density functional method
Pages: 835-841
Abstract
The potential surfaces of the ground and lowest excited states of the [RuCl5NO]2- complex ion were studied by density functional theory. The conical intersections between the potential surfaces of the ground and lowest excited states were found and characterized. The possible routes from the conical intersection points to the ground state and metastable bond isomers were traced. A preliminary scheme, describing photoisomerizations in the complex, was suggested.
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