| 苯与PtH分子间电子相互作用的理论研究 |
| |
| 引用本文： | 钟正坤,张莉,孙颖,陈银亮,朱正和.苯与PtH分子间电子相互作用的理论研究[J].原子与分子物理学报,2004,21(4):632-636. |
| |
| 作者姓名： | 钟正坤 张莉 孙颖 陈银亮 朱正和 |
| |
| 作者单位： | 1. 中国工程物理研究院核物理与化学研究所,四川,绵阳,621900
2. 四川大学原子分子物理研究所,四川,成都,610065 |
| |
| 基金项目： | 中国工程物理研究院科学技术基金资助课题(20030867) |
| |
| 摘 要： | 采用从头算法在B3LYP水平分别对苯和PtH分子单体及其分子复合物体系(苯-PtH)进行了几何结构优化和振动频率计算,得到了3种苯-PtH分子复合物构型,研究了苯与PtH分子间相互作用对Pt-H键振动频率的影响,并得出了苯与PtH分子之间的相互作用能.
|
| 关 键 词： | 从头算 苯-PtH分子复合物体系 相互作用能 |
| 文章编号： | 1000-0364(2004)04-0632-05 |
| 收稿时间： | 2004/2/19 |
Theoretic study on the intermolecular electronic interaction between benzene and PtH molecules |
| |
| ZHONG Zheng-kun,ZHANG Li,SUN Yin,CHEN Yin-Hang,ZHU Zheng-he.Theoretic study on the intermolecular electronic interaction between benzene and PtH molecules[J].Journal of Atomic and Molecular Physics,2004,21(4):632-636. |
| |
| Authors: | ZHONG Zheng-kun ZHANG Li SUN Yin CHEN Yin-Hang ZHU Zheng-he |
| |
| Abstract: | Geometry optimization for the C6H6 and PtH molecules and their molecular complex C6H6-PtH was carried out on the B3LYP level. It was found that there are three different stationary geometric structures for the C6H6-PtH molecular complex and their Pt-H bond frequencies were calculated on the same level. Intermolecular interaction energies between C6H6 and PtH molecules were obtained and the values of the Pt-H bond frequency shift for the C6H6-PtH molecular complex were given by comparing with the PtH molecule. |
| |
| Keywords: | ab initio calculation C6H6-PtH molecular complex Intermolecular interaction energy |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
| 点击此处可从《原子与分子物理学报》浏览原始摘要信息 |
| 点击此处可从《原子与分子物理学报》下载免费的PDF全文 |
