Bonding in titanium chloride TiCl4
Bonding in titanium chloride TiCl4
复制标题
氯化钛 TiCl4 中的键合
DOI：
10.1080/00268978200100311
复制
发表时间：
1982
影响因子：
1.7
通讯作者：
M. Whitehead
中科院分区：
文献类型：
--
作者：
A. E. Foti;A. E. Foti;V. H. Smith;M. Whitehead
用SCF-Xα-SW方法计算表明，TiCl_4中的成键主要在Ti d轨道和Cl p轨道之间.比较了HeI光电发射和紫外吸收光谱的理论和实验结果，并讨论了它们的解释。接触球和重叠球的计算结果说明了极化d轨道和成键d轨道分子之间的差异。
Calculations with the SCF-Xα-SW method show the bonding in TiCl4 to be essentially between Ti d orbitals and Cl p orbitals. The theoretical and experimental HeI photoemission and U.V. absorption spectra are compared, and their interpretation discussed. The results from touching sphere and overlapping sphere calculations illustrate the difference between molecules with polarizing and with bonding d orbitals.