| 最佳定域分子轨道的新算法 |
| |
| 引用本文： | 周泰锦,刘爱民.最佳定域分子轨道的新算法[J].化学研究与应用,1994,6(1):62-66. |
| |
| 作者姓名： | 周泰锦 刘爱民 |
| |
| 作者单位： | 厦门大学化学系 |
| |
| 摘 要： | 本文提出了最佳群对称定域分子轨道（ＯＳＬＭＯＳ）的概念，报道了ＯＳＬＭＯｓ的生成方法。ＯＳＬＭＯｓ满足分子对称、等价与正交；同时最佳逅近经典的非正交价键型轨道，并可作为ＭＣＳＣＦ与ＣＩ方法中的单电子轨道。
|
| 关 键 词： | 群对称 定域轨道 分子轨道 最佳化 |
THE NEW ALGORITHM 0F GROUP SyMMETRIC LOCALIZED MELECULAR ORBITALS |
| |
| Zhou Tai-Jin,Liu Ai-Min.THE NEW ALGORITHM 0F GROUP SyMMETRIC LOCALIZED MELECULAR ORBITALS[J].Chemical Research and Application,1994,6(1):62-66. |
| |
| Authors: | Zhou Tai-Jin Liu Ai-Min |
| |
| Abstract: | The concept and its generating method of optimum group spometric localized molecutarorbitals(OSLMOs)are proposed.OSLMOs have the same symrnetry and maximumoverlapping with corresponding V B orbitals,Moveover, they are con,completely orthogonal,therefore the caiculations in MCSCF and Cl of large molecules could be sifnpllfied greatly byusing OSLMOs CGOs. |
| |
| Keywords: | MCSCF method Configuration correlation symmnetry-adaptation Groupsymmetic localized orbitals |
| 本文献已被 CNKI 维普 等数据库收录！ |
|
