The Cluster Fe2Si18 as the New Quantum Bit System

K. V. Simon; A. V. Tulub

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The Cluster Fe2Si18 as the New Quantum Bit System

机译：Fe2Si18团簇作为新的量子位系统

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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.

机译：Fe2Si18团簇的几何构型和电子性质的多配置量子化学计算表明，自旋态的可预测变化是自基态开始的激发能的函数，总自旋为S =4。两个Fe原子上的电荷差异很大以及周围Si原子上的电荷分布。然而，簇的总偶极矩是激励能量的单调递减函数，并且在第一个单重态下，簇的总偶极矩几乎达到零值，在该状态下，簇代表了一种新的基比特系统。

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《Computational Chemistry》 |2015年第2期|共6页
作者
K. V. Simon; A. V. Tulub;
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中图分类物理化学（理论化学）、化学物理学;
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The Cluster Fe2Si18 as the New Quantum Bit System

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