pair 3本征值也不小，在Multiwfn里从pair 3继续往后看。并且在Multiwfn的ETS-NOCV功能里绘制密度差图...
ETS-NOCV analysisnatural orbitalschemical valenceextended-transition-state bond-energy decomposition methodtransitionstate crystal. Considered were three non-equivalent oxygen sites (O1, O2, O3) in the MoOH cluster model of (010) surface of MoO. The ETS–NOCV method leads to the conclusion that ...
ETS-NOCV将ETS和NOCV相结合,就得到了如下关系,即每个NOCV轨道都对轨道相互作用能有相应的贡献。例如i轨道的贡献为ΔE_orb(i),可以写为这个轨道的本征值乘上以NOCV轨道为基的F_TS矩阵的(i,i)对角元(以NOCV为基的F_TS上面写了个波折号以注明),实际上这个对角元也等于相应的NOCV轨道的F_TS算符的期望值...
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...
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 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...
QTAIM and ETS-NOCV Analyses of Intramolecular CH center dot center dot center dot HC Interactions in Metal ComplexesThe topological analysis, based on the quantum theory of atoms in molecules (QTAIM) of Bader and the ETS-NOCV charge... I Cukrowski,Govender, Krishna K.,Mitoraj, Mariusz P....
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....
使用Multiwfn通过ETS-NOCV方法深入分析片段间的轨道相互作用 In-depth analysis of orbital interactions between fragme... 1970-01-01T08:00:00+08:00 Typecho http://sobereva.com/feed/atom/609
压缩包没体现出ETS-NOCV计算用到的文件。记得开壳层情况，Multiwfn给出的alpha和beta的NOCV pair的贡献...