By means of simple models the capture of both valence and core electrons is considered. The whole capture process is viewed as one in which the greatest contribution to the total cross-section is given by electrons having orbital velocities approximately matching the projectile relative velocity. ...
core–valence separation and valence electronsatomic core and valence regionsatoms and valence region energyThe first book to cover conceptual quantum chemistry, Atomic Charges, Bond Properties, and Molecular Energies deftly explores chemical bonds, their intrinsic energies, and the corresponding ...
www.foxsine.com|基于10个网页 3. 芯电子 赝势描述的芯电子(core electrons)与价电子之间的相互作用。Originally posted by valenhou001 at 2010-05-27 1211:B3LYP是 … emuch.net|基于4个网页 更多释义
Total capture cross-sections into ground and excited hydrogen states by protons colliding with alkali atoms are reported. By means of simple models the capture of both valence and core electrons is considered. The whole capture process is viewed as one in which the greatest contribution to the to...
摘要: We describe an energy-independent, norm-conserving pseudopotential which is accurate for outer-core and valence electrons simultaneously and thus extremely useful in cases such as transition-metal dimers and Cs compounds, where the outer-core electrons play a part in the binding....
aIn Ag clusters, the core 4d electrons form a size-dependent polarizable background that strongly screens the valence electron interactions 在Ag群,核心4d电子形成强烈筛选化学价电子互作用的大小依赖polarizable背景[translate] akoreyo 正在翻译,请等待...[translate] ...
cross section can be reproduced by including only the correlation among the valence electrons, we show that the existence of a low-energy peak near 0.15 eV, which has also been observed experimentally, can be obtained,only if the correlations between the valence and core electrons are considered...
The all-electron projector augmented wave method is adopted to represent the valence and core electrons, where 1S1, 1S22p2, 4S23d8, and 2S22p4 were treated as valence electron configurations for C, H, Ni, and O, respectively. The Perdew–Burke–Ernzerhof (PBE) exchange–correlation ...
The removal of electrons located in the core shells of molecules creates transient states that live between a few femtoseconds to attoseconds. Owing to these short lifetimes, time-resolved studies of these states are challenging and complex molecular dyn
In this study, the correlation between open-shell valence and closed-shell valence-core electrons is shown to be significant, with regard to an adequate description of the bonding in transition metal diatomic molecules. The SCMEH-MO (self-consistent modified extended Huckel molecular orbital) method...