Author(s)

K. V. Simon, A. V. Tulub^*

St. Petersburg State University, Saint Petersburg, Russia.

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.

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

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.