Y (X =LiF,NH3,H2 O;Y =HF,LiF) complexes were optimized at CCSD (T)/ccpVTZ level.The results of natural atomic charges,Wiberg bond index and localized molecular orbitals suggest that H-F bond in HFLiF is covalent,but Li-F bond is more like ionic instead of covalent.The bind energy...
[V-EX(X,N)] of the interacting quantum atoms (IQA) scheme, could constitute a quantitative measure of the covalence of these molecular interactions; (iii) both classical electrostatic and quantum exchange show high values, indicating that strong ionic and covalent contributions are not mutually ...
and Li-N bonds in Li3N have a strong ionic character (Greenwood and Earnshaw, 1997). Li therefore releases N much easier than other s-metals,. The bonds of other s-metals have a more covalent character, although they are all considered “salt-like” nitrides. For example, earth-alkali el...
类钙钛矿（c4h9nh3）2mx4材料的制备与结构 类钙钛矿（c4h9nh3）2mx4材料的制备与结构 武汉理工大学 硕士学位论文 类钙钛矿（C ,4 H ,9 NH ,3 ） ,2 MX ,4 材料的制备与结构 姓名：*** 申请学位级别：硕士 专业：材料学 指导教师：刘韩星;郭丽玲 20040501 摘要 ...
(sd. WecrheialesesoofmHe-oOf bonds) are released H atoms exist as single atoms on the surfaces or in the interior of the Fe slab (H-Fe), the rest form covalent bonds wwb1.eii3ctt4hha3minN, e2pa.ai0tcmo4om4ms,esoacnn(oHndiud-3mNs.6w)i7o.i4nSth up(cshN,hiHaghsh4y+spdh)...
Covalent "H-X" bonds are the basis of the Bronsted-Lowry theory of acids and bases. One or more of these bonds are dissociated to an appreciable degree from each particle of an acidic substance. This releases an ionized hydrogen atom (proton). A basi...
This feature enables the stronger covalent bonding character between Bi-I pair than that between Pb-I pair. Nevertheless, it should be mentioned that the Bi-I and Pb-I pair in these two materials are ionic bond dominant. A stronger covalent character between Bi-I pair only show more ...
0 评论次数: 0 文档热度: 文档分类: 待分类 系统标签: heterojunctionsolarmesoscopiccellsjacspbi MesoscopicCH 3 NH 3 PbI 3 /TiO 2 HeterojunctionSolarCells LiozEtgar,* ,†,§ PengGao, † ZhaoshengXue, ‡ QinPeng, † AravindKumarChandiran, † BinLiu, ‡ Md.K.Nazeeruddin, † andMic...
Covalent versus electrostatic nature of the strong hydrogen bond: Discrimination among single, double, and asymmetric single-well hydrogen bonds by variable-temperature X-ray crystallographic methods in β-diketone enol RAHB systems. J. Am. Chem. Soc. 2004, 126, 3845–3855. [CrossRef] [PubMed]...
. The protic ionic liquid (PIL) [Bim][NTf2] (Fig.3a) exhibited high NH3absorption capacity with a value of 2.69 mol NH3/mol IL at 313 K and 100 kPa. There was no evident decline in the absorption ability of the recycled [Bim][NTf2] after being used four times. Notably, the ...