Computational Chemistry

Volume 3, Issue 2 (April 2015)

ISSN Print: 2332-5968   ISSN Online: 2332-5984

Google-based Impact Factor: 0.41  Citations  

The Cluster Fe2Si18 as the New Quantum Bit System

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DOI: 10.4236/cc.2015.32004    3,449 Downloads   3,907 Views  


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.

Cite this paper

Simon, K. and Tulub, A. (2015) The Cluster Fe2Si18 as the New Quantum Bit System. Computational Chemistry, 3, 23-28. doi: 10.4236/cc.2015.32004.

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