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Minkin, V.I., Starikova, A.A. and Starikov, A.G. (2015) Valence Tautomeric Dinuclear Adducts of Co(II) Diketonates with Redox-Active Diquinones for the Design of Spin Qubits: Computational Modeling. Dalton Transactions, 44, 1982-1991. http://dx.doi.org/10.1039/C4DT03053B

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• TITLE: The Cluster Fe2Si18 as the New Quantum Bit System

  AUTHORS: K. V. Simon, A. V. Tulub

  KEYWORDS: multiconfigurational quantum theory, ground and excited electronic states, iron-silicon Fe2Si18 cluster, two-state system.

  JOURNAL NAME: Computational Chemistry, Vol.3 No.2, May 28, 2015

  ABSTRACT: Multiconfiguration quantum chemical calculation of geometry and electron properties of Fe2Si18 cluster indicates on the predictable change of spin states as a function of the excitation energy beginning from ground state with the total spin S = 4. The charges on the two Fe atoms are quite different as well as the charge distribution on the surrounding Si atoms. Nevertheless the total dipole moment of the cluster is a monotonically decreasing function of the excitation energy and it reaches practically zero value in the first singlet state in which the cluster represents a new version of a quibit system.