1. ETS-NOCV提供了一种方法——片段形成分子时,电子密度的变化,也就是形变密度的分解方式——分解到每对NOCV轨道的贡献,不过NOCV轨道,并没有对应的物理上可观察量,因此具有一些人为性。这种人为性,实际上在所有的与“键”相关的概念中都存在。 2. 大部分情况下,我们研究的都是势能面(PES)上的极小值点,对...
我们可以利用Multiwfn[1]的ETS-NOCV功能[2]来考察苯酚中OH基团与苯基之间的相互作用。为了省事儿起见,我这里参考C与O的电负性差异,将苯酚拆分成 C6H5+ 与OH− 两个片段,并利用ETS-NOCV方法考察两个片段之间的轨道相互作用。 *注意这里其实拆分为两个自由基(而非闭壳层的阴阳离子)应该更为合理,但是其实这里不...
老师，我通过EST-NOCV分析得到了过渡态α和β轨道相互作用起绝对主导的NOCV pair 1和89以及他们密度之...
NOCV pair的本征值与某原子对这个pair贡献的百分比（考虑符号正负）相乘，就是这种相互作用导致的此原子...
点击ADF LOGO > View > Add > Isosurface: Double(+/-)在窗口下方点击Select Field > NOCV Orbitals,我们分别看看alpha电子里面本征值为-0.26461的这个NOCV Orbital: 并将轨道设置为透明显示,并适当调整等值面的数值大小(本例是调整到0.08,见下面的图),方便我们看清主要贡献: ...
Multiwfn的ETS-NOCV分析功能是主功能23,具有以下功能: • 计算NOCV轨道波函数、本征值、能量 • 观看NOCV轨道的等值面图、将其波函数格点数据导出为cub文件 • 计算NOCV pair对轨道相互作用能的贡献 • 观看NOCV pair的等值面图、将其密度格点数据导出为cub文件 ...
The ETS-NOCV analysis was applied to describe the σ-hole in a systematic way in a series of halogen compounds, CF3-X (X = I, Br, Cl, F), CH3I, and C(CH3)nH3-n-I (n = 1,2,3), as well as for the example germanium-based systems. GeXH3,X = F, Cl, H....
The interpretation of ETS-NOCV for typical covalent and dative-covalent chemical bonds is presented and compared with that for halogen bonds. Possible tuning of the strength of halogen bonding is considered, first by applying an electric field (modeled by the point charges or the electric field ...
The ETS-NOCV analysis was applied to describe the σ-hole in a systematic way in a series of halogen compounds, CF_3-X (X = I, Br, Cl, F), CH_3I, and C(CH3)_nH_(3-n)-I (n = 1,2,3), as well as for the example germanium-based systems. GeXH_3, X = F, Cl, H....
The topological analysis, based on the quantum theory of atoms in molecules (QTAIM) of Bader and the ETS-NOCV charge and energy decomposition method have been used to characterize coordination bonds, chelating rings, and additional intramolecular interactions in the ZnNTA and ZnNTPA complexes in so...