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has been cited by the following article:

• 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.