期刊
JOURNAL OF CHEMICAL PHYSICS
卷 112, 期 2, 页码 545-553出版社
AMER INST PHYSICS
DOI: 10.1063/1.480546
关键词
-
The performance of different density functional theory (DFT) methods was investigated in the calculations of the bond length and the binding energy of the first-low transition metal dimers. The 4s-3d interconfigurational energies and 4s and 3d ionization potentials were also calculated for the first-row transition metal atoms. In general, the hybrid DFT method, B3LYP, yields the bond lengths that are too short compared to the experimental ones. In contrast, the optimized bond lengths by nonhybrid DFT methods such as BOP or PW91 are in good agreement with the experiment. It was also found that nonhybrid DFT methods overestimate the binding energies, because they have a tendency to overstabilize the electron configurations that contain the atomic and molecular orbitals in a higher angular momentum open shell. The hybrid DFT method yields more accurate binding energies, but it estimates rather poor energy gaps between states whose spin multiplicity is quite different. (C) 2000 American Institute of Physics. [S0021-9606(00)31002-9].
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据