| C42+的几何构型和Jahn Teller效应 |
| |
| 引用本文： | 汪蓉,朱正和,杨传路.C42+的几何构型和Jahn Teller效应[J].物理学报,2001,50(9):1675-1680. |
| |
| 作者姓名： | 汪蓉 朱正和 杨传路 |
| |
| 作者单位： | 四川大学原子与分子物理研究所,成都610065 |
| |
| 基金项目： | 国家自然科学基金(批准号:19974026)资助的课题. |
| |
| 摘 要： | 用从头计算法QCISD/6-311G得到了C42+分子的10种不同的几何构型,其中包括Cs,C∞v,C2v,D2h,D∞h,D4h,D2d,C3v等不同的构型.计算表明C42+的Td构型不能稳定存在,详细讨论了Td
关键词：
几何构型
42+')" href="#">C42+
Jahn Teller效应
|
| 关 键 词： | 几何构型 C42+ Jahn Teller效应 |
| 收稿时间： | 2001-02-25 |
| 修稿时间： | 2001年2月25日 |
GEOMETRY OF C42+ AND THE JAHN-TELLER EFFECT |
| |
| WANG RONG,ZHU ZHENG-HE and YANG CHUAN-LU.GEOMETRY OF C42+ AND THE JAHN-TELLER EFFECT[J].Acta Physica Sinica,2001,50(9):1675-1680. |
| |
| Authors: | WANG RONG ZHU ZHENG-HE and YANG CHUAN-LU |
| |
| Abstract: | stable geometrical configurations of electronic states for C42+ are found with QCISD/6-311G method. These configurations are Cs,C∞v,C2v,D2h,D∞h,D4h,D2d and C3v, etc. The Jahn-Teller distortions from the configurations C42+(Td) and C42+(D4h) exist. The analysis of the relationships among these various geometrical configurations, based on the Jahn-Teller effect, vibronic interaction and the resolution of group representations, is in agreement with the calculated results. The most stable electronic state of C42+ is 3A″ of the planar Cs configuration. |
| |
| Keywords: | geometrical configuration C42+ Jahn-Teller effect |
| 本文献已被 维普 等数据库收录！ |
| 点击此处可从《物理学报》浏览原始摘要信息 |
| 点击此处可从《物理学报》下载免费的PDF全文 |
|
