甲酸到戊酸减电子、加电子对其分子轨道的影响  

Influence of adding and subtracting electron on HOMO,LUMO of formic acid,acetic acid,propanoic acid,butyric acid and pentanoic acid

作　　者：姚树文[1] 崔乘幸[1] 侯振雨[1] 

机构地区：[1]河南科技学院,河南新乡453003

出　　处：《河南科技学院学报（自然科学版）》2012年第5期44-48,共5页Journal of Henan Institute of Science and Technology(Natural Science Edition)

基　　金：河南省科技厅基础与前沿资助项目(102300410128)

摘　　要：研究了从甲酸到戊酸加减电子对最高占据轨道和最低非占据轨道的影响.甲酸到戊酸加电子后占据轨道曲线分布与其本身的最低非占据轨道曲线一致,即可知电子加载到最低非占据轨道;减电子后非占据轨道曲线分布与其本身的最高占据轨道分布曲线一致,可知甲酸到戊酸减电子减在最高占据轨道上.The influence of adding and subtracting electron on highest occupied molecular orbital （HOMO）,lowest unoccupied molecular orbital （LUMO） of formic acid to pentanoic was investigated using the soft package of Gaussian03.Tbe occupied orbital distributing figure is in accordance with the LUMO distributing figure after adding an electron to formic acid,acetic aeid,propanoic acid,butyric acid and pentanoie acid,respectively,which shows that the electron is added into the HOMO.The unoccupied orbital distributing figure is in accordance with the HOMO distributing figure after subtracting an electron from formic acid,acetic aeid,propanoic acid,butyric acid and pentanoic acid,respectively,which shows that the electron is subtracted from the HOMO.

关 键 词：GAUSSIAN03 加减电子 最低非占据轨道 最高占据轨道 

分 类 号：O641[理学—物理化学]