| Be-CO体系的相互作用势和光谱预测 |
| |
| 引用本文： | 韩玉龙,孙辉,孙金芳,张云玲,凤尔银.Be-CO体系的相互作用势和光谱预测[J].计算物理,2017,34(5):619-625. |
| |
| 作者姓名： | 韩玉龙 孙辉 孙金芳 张云玲 凤尔银 |
| |
| 作者单位： | 1. 安徽信息工程学院基础教学部, 芜湖 241003;2. 安徽师范大学物理与电子信息学院, 芜湖 241000 |
| |
| 基金项目： | Project supported by the National Natural Science Foundation of China (11374014) and the University Science Research Project of Anhui Province (KJ2016A070,KJ2016A072) |
| |
| 摘 要： | 采用单双迭代（包括非迭代三重激发）耦合簇CCSD （T）理论方法和大基组，计算Be-CO体系的相互作用势，得到该体系势能面的解析表达.发现在Re=8.29a0和θe=115.42°处存在的一个全局极小势阱，阱深-69.21 cm-1，势能面呈现较弱的各项异性.根据势能面，计算了体系的束缚态能级和其光谱常数.
|
| 关 键 词： | Be-CO体系 势能面 光谱 |
| 收稿时间： | 2016-08-09 |
| 修稿时间： | 2016-12-30 |
Potential Energy Surface and Spectra of Be-CO Complex |
| |
| HAN Yulong,SUN Hui,SUN Jinfang,ZHANG Yunling,FENG Eryin.Potential Energy Surface and Spectra of Be-CO Complex[J].Chinese Journal of Computational Physics,2017,34(5):619-625. |
| |
| Authors: | HAN Yulong SUN Hui SUN Jinfang ZHANG Yunling FENG Eryin |
| |
| Institution: | 1. Department of Basic Education, Anhui Institute of Information Technology, Wuhu 241003, China;2. College of Physics and Electronic Information, Anhui Normal University, Wuhu 241000, China |
| |
| Abstract: | Two-dimensional potential energy surface (PES) of Be-CO complex was calculated with single and double excitation coupled-cluster theory with noniterative treatment of triple excitationsCCSD(T)], and in combination with large basis sets. The mixed basis sets, namely augmented correlation-consistent aug-cc-pVQZ for C and O atoms, aug-cc-pCVQZ for Be atom, and an additional (3s3p2d2f1g) set of midbond functions were used. A single global minimum with a depth of -69.21 cm-1 located at Re=8.29a0, θe=115.42° is found. And the PES exhibits weak anisotropy. Rovibrational energy level structure of Be-CO complex is investigated. Spectroscopic parameters of the complex are calculated. |
| |
| Keywords: | Be-CO complex potential energy surface spectrum |
|
| 点击此处可从《计算物理》浏览原始摘要信息 |
| 点击此处可从《计算物理》下载免费的PDF全文 |
|
