| 环己酮分子结构的研究 |
| |
| 引用本文： | 王佐成,李伟,刘凤阁,王志刚. 环己酮分子结构的研究[J]. 白城师范学院学报, 2010, 0(3): 14-18 |
| |
| 作者姓名： | 王佐成 李伟 刘凤阁 王志刚 |
| |
| 作者单位： | 白城师范学院物理系;白城医学高等专科学校医学二系;吉林大学原子与分子物理研究所; |
| |
| 摘 要： | 本文用B3LYP密度泛函理论,采用6-31+g(d,p)基组,在B3LYP/6-31+g(d,p)水平上,用Gaussian03优化了环己酮分子单重态势能面上的极小值和几何构型.通过对几种不同初始结构的环己酮分子的结构优化、比较,由能量最低原理判断C6H10O分子的稳定结构.
|
| 关 键 词： | 环己酮 密度泛函理论 势能面 结构优化 |
A Research of Cyclohexanone Molecular Structure |
| |
| WANG Zuo-cheng,LI Wei,LIU Feng-ge,WANG Zhi-gang. A Research of Cyclohexanone Molecular Structure[J]. Journal of Baicheng Normal College, 2010, 0(3): 14-18 |
| |
| Authors: | WANG Zuo-cheng LI Wei LIU Feng-ge WANG Zhi-gang |
| |
| Affiliation: | WANG Zuo-cheng,LI Wei,LIU Feng-ge,WANG Zhi-gang(Department of Physics,Baicheng Normal College,Department of Medicine Baicheng College of Higher Medicine Baicheng 137000,China,Institution of Atomic , Molecular Physics,Jilin University,Chang Chun 130012,China) |
| |
| Abstract: | Density functional theory is used in the article.The authors take a group of 6-31+g(d,p),on the basis of the B3LYP/6-31+ g(d,p),then optimize the Minimum of Cyclohexanone molecular structure Potential and Geometry used by Gaussian03.Through the principles of Minimum energy has been the structure of molecules C6H10O. |
| |
| Keywords: | cyclohexanone density functional theory Potential energy surface structural optimization |
| 本文献已被 CNKI 维普 等数据库收录！ |
|
