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.