Pseudopotential Local-Spin-Density Calculations For Si-2

PHYSICAL REVIEW A(1983)

引用 32|浏览4
暂无评分
摘要
Pseudopotential local-spin-density calculations of the bond lengths, vibrational energies, and dissociation energies for the $^{3}\ensuremath{\Sigma}_{g}^{\ensuremath{-}}$, $^{3}\ensuremath{\Pi}_{u}$, and two $^{1}\ensuremath{\Sigma}_{g}^{+}$ states of the silicon dimer have been performed. The bond lengths are within 1% and the vibrational frequencies are within 5% of experimental values. The dissociation energy of the ground state is larger than experiment by \ensuremath{\sim}1.25 eV. These results are near the limits of accuracy of the local-spin-density approximation.
更多
查看译文
关键词
energy levels,electronic structure,ground state,excited states
AI 理解论文
溯源树
样例
生成溯源树,研究论文发展脉络
Chat Paper
正在生成论文摘要