The Cluster Fe<sub>2</sub>Si<sub>18</sub>as the New Quantum Bit System

• 作者: A. V. Tulub K. V. Simon
• 来源期刊: 计算化学(英文)
• 学科: 医学
• 关键词: multiconfigurational quantum theory ground and EXCITED electronic states iron-silicon Fe2Si18 CLUSTER two-state system.
• 年，卷（期）: jshxyw,（2）
• 页码范围: 23-28
• 页数: 6页
• 分类号: R73

摘要

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.