MSXα calculation of adiabatic potential energy surfaces of Cu+ in sodium chloride lattice in the a1g subspace. Incidence of the copper–chlorine distance on the electronic structure
MSXα calculation of adiabatic potential energy surfaces of Cu+ in sodium chloride lattice in the a1g subspace. Incidence of the copper–chlorine distance on the electronic structure
复制标题
MSXα 计算 a1g 子空间中氯化钠晶格中 Cu+ 的绝热势能面。铜-氯距离对电子结构的影响。
DOI：
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发表时间：
1982
期刊：
影响因子：
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通讯作者：
C. Pédrini
中科院分区：
文献类型：
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作者：
H. Chermette;C. Pédrini
应用多重散射Xα方法研究了嵌入CuCl 5 −6团簇的电子结构。已经用不同的Cu-Cl距离进行了几次计算，以达到平衡距离。从总能量曲线与键距的关系推导出的团簇振动呼吸变形的谐波力常数与实验结果吻合较好，而平衡距离预测略大于NaCl体值.
The multiple scattering Xα method applied to an embedded CuCl5−6 cluster is used to describe the electronic structure of Cu+ in NaCl. Several calculations have been performed with different Cu–Cl distances in order to reach the equilibrium distance. The harmonic force constant of the vibrational breathing deformation of the cluster, deduced from the total energy curve vs the bond distance is in large agreement with experimental results, while the equilibrium distance is predicted slightly larger than the NaCl bulk value.