3d transition metals: Electron promotion and the independent atom model
3d transition metals: Electron promotion and the independent atom model
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3d 过渡金属：电子促进和独立原子模型
DOI：
10.1016/0022-3697(88)90024-8
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发表时间：
1988
期刊：
影响因子：
--
通讯作者：
M. Trefry
中科院分区：
文献类型：
--
作者：
E. N. Maslen;M. Trefry
经典的静电重叠能是对许多化学体系结合能的重要贡献。过渡金属是研究的唯一一类固体，其结合能不能与经典能量近似。这种现象与它们基态的近简并性质有关。本文发展了一种用斯莱特型原子电子密度计算静电能的简单算法。给出了4s23dn、4s13dn +1和4s03dn +2构型的三维金属二聚体和固体的计算结果。这些与实验结合能进行了比较。如果三维金属被认为是在准备（促进）状态之前，键合的静电能是更好的近似观察到的结合能。
The classical electrostatic overlap energy is an important contribution to the binding energy of a wide range of chemical systems. The transition metals are the only class of solids studied whose cohesive energy is not closely approximated by this classical energy. This phenomenon is related to the near-degenerate nature of their groundstates. A simple algorithm for the calculation of the electrostatic energies in terms of Slater-type atomic electron densities is developed. Results are presented for the 4s23dn, 4s13dn + 1and 4s03dn + 2configurations for 3dmetal dimers and solids. These are compared with experimental binding energies. If the 3dmetals are regarded as being in prepared (promoted) states prior to bonding, the bonded electrostatic energies are better approximations to the observed binding energies.