| 非正交定域分子轨道及其Fock能量的传递特性 |
| |
| 引用本文： | 王家振,曹小平,廖沐真. 非正交定域分子轨道及其Fock能量的传递特性[J]. 物理化学学报, 1986, 2(2): 190-191. DOI: 10.3866/PKU.WHXB19860214 |
| |
| 作者姓名： | 王家振 曹小平 廖沐真 |
| |
| 作者单位： | Department of Chemistry and Chemical Engineering, Tsinghua University |
| |
| 摘 要： | 应用 Lennard-Jones 和 Pople 提出的求定域分子轨道(简称为 LMO)的方法,可以获得对应于分子化学键和原子内层空间的一组正交化的 LMO。但为了保持正交化,必然使这些轨道不很定域。同时,正交化的 LMO 反映分子中原子轨道的杂化类型,只能按同系物分子寻求传递性的 LMO。因此,放弃正交化条件的限制,寻求更定域的,因而更传递的 LMO 是一件有意义的工作。
|
| 收稿时间： | 1985-04-10 |
| 修稿时间： | 1985-06-19 |
THE TRANSFERABILITIES OF NON-ORTHOGONAL LOCALIZED MOLECULAR ORBITALS AND FOCK ENERGIES |
| |
| Wang Jiazhen,Cao Xiaoping,Liao Muzhen. THE TRANSFERABILITIES OF NON-ORTHOGONAL LOCALIZED MOLECULAR ORBITALS AND FOCK ENERGIES[J]. Acta Physico-Chimica Sinica, 1986, 2(2): 190-191. DOI: 10.3866/PKU.WHXB19860214 |
| |
| Authors: | Wang Jiazhen Cao Xiaoping Liao Muzhen |
| |
| Affiliation: | Department of Chemistry and Chemical Engineering, Tsinghua University |
| |
| Abstract: | The non-orthogonal localized molecular orbitals (NOLMO) and Fock energies of σ_(C-H) and σ_(C-C) bonding orbitals, and inner shell orbitals of carbon atoms in various hybridized molecules were evaluated. It was shown that NOLMO and the Fock energies are transferable among various hybridized molecules. It is possible, therefore, to calculate certain chemical and physical properties of big molecules by means of NOLMO of small molecules. |
| |
| Keywords: | |
| 本文献已被 CNKI 等数据库收录！ |
| 点击此处可从《物理化学学报》浏览原始摘要信息 |
|
点击此处可从《物理化学学报》下载全文 |
|
