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Spin Switching in Molecular Quantum Cellular Automata Based on Mixed-Valence Tetrameric Units

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In this article we focus on the study of spin effects in a single square-planar mixed-valence cell comprising two electrons and in coupled molecular cells for quantum cellular automata. Using the vibronic model we demonstrate that the polarizabilities of the cell are different in spin-singlet and spin-triplet states of the electronic pair. Based on this inference the concept of spin switching in molecular quantum cellular automata is proposed, and the conditions under which this effect is feasible are derived. In order to reveal these conditions we have performed a series of quantum-mechanical calculations of the vibronic energy levels of the isolated cell and of the cell subjected to the external polarizing field. To present the results in a descriptive way they are qualitatively discussed in terms of the adiabatic potential curves illustrating spin effects in switching cycle during operation in quantum cellular automata. The spin-switching effect stemming from the theoretical model is shown to be depend...