| The theoretical study on the potential energy curves for X^1 ∑^＋, A^1 ⅡI and C^1 ∑^- states of SiO molecule |
| |
| 引用本文： | 徐国亮,吕文静,刘玉芳,朱遵略,张现周,孙金锋.The theoretical study on the potential energy curves for X^1 ∑^＋, A^1 ⅡI and C^1 ∑^- states of SiO molecule[J].中国物理 B,2008,17(12):4481-4484. |
| |
| 作者姓名： | 徐国亮 吕文静 刘玉芳 朱遵略 张现周 孙金锋 |
| |
| 作者单位： | College of Physics & Information Engineering, Henan
Normal University, Xinxiang 453007, China;College of Physics & Information Engineering, Henan
Normal University, Xinxiang 453007, China;College of Physics & Information Engineering, Henan
Normal University, Xinxiang 453007, China;College of Physics & Information Engineering, Henan
Normal University, Xinxiang 453007, China;College of Physics & Information Engineering, Henan
Normal University, Xinxiang 453007, China;College of Physics & Information Engineering, Henan
Normal University, Xinxiang 453007, China |
| |
| 基金项目： | Project
supported by the Basic Research Program of Education Bureau of Henan
Province of China (Grant No 2008A140006). |
| |
| 摘 要： | This paper applies the symmetry-aziapted-cluster/symmetry-adapted-cluster configuration-interaction （SAC/SACCI） method to optimize the structures for X^1∑^＋, A^1 Ⅱ and C^1 ∑^- states of SiO molecule with the basis sets D95＋＋, 6-311＋＋G and 6-311＋＋G^＊＊. Comparing the obtained results with the experiments, it gets the conclusion that the basis set 6-311＋＋G^＊＊ is most suitable for the optimal structure calculations of X^1.∑^＋, A^Ⅱ and C^1∑^- states of SiO molecule. The whole potential energy curves for these electronic states are further scanned by using SAC/6-311＋＋G^＊＊ method for the ground state and SAC-CI/6-311＋＋G^＊＊ method for the excited states, then use a least square method to fit Murrell~Sorbie functions, at last the spectroscopic constants and force constants are calculated, which are in good agreement with the experimental data.
|
| 关 键 词： | 分析势能函数 多组态相互作用 理论物理 同核双原子分子离子 |
| 收稿时间： | 2008-03-18 |
| 修稿时间： | 6/9/2008 12:00:00 AM |
The theoretical study on the potential energy curves for X1∑+, A1∏ and C1∑- states of SiO molecule |
| |
| Xu Guo-Liang,L\"u Wen-Jing,Liu Yu-Fang,Zhu Zun-Lue,Zhang Xian-Zhou and Sun Jin-Feng.The theoretical study on the potential energy curves for X1∑+, A1∏ and C1∑- states of SiO molecule[J].Chinese Physics B,2008,17(12):4481-4484. |
| |
| Authors: | Xu Guo-Liang L\"u Wen-Jing Liu Yu-Fang Zhu Zun-Lue Zhang Xian-Zhou and Sun Jin-Feng |
| |
| Institution: | College of Physics & Information Engineering, Henan
Normal University, Xinxiang 453007, China |
| |
| Abstract: | This paper applies the
symmetry-adapted-cluster/symmetry-adapted-cluster
configuration-interaction (SAC/SAC-CI) method to optimize the
structures for X$^1\Sigma^+$, A$^1\Pi$ and C$^1\Sigma^-$ states of
SiO molecule with the basis sets D95++, 6-311++G and 6-311++G**.
Comparing the obtained results with the experiments, it gets the
conclusion that the basis set 6-311++G** is most suitable for the
optimal structure calculations of X$^1\Sigma^+$, A$^1\Pi$ and
C$^1\Sigma^-$ states of SiO molecule. The whole potential energy
curves for these electronic states are further scanned by using
SAC/6-311++G** method for the ground state and SAC-CI/6-311++G**
method for the excited states, then use a least square method to fit
Murrell--Sorbie functions, at last the spectroscopic constants and
force constants are calculated, which are in good agreement with the
experimental data. |
| |
| Keywords: | SAC/SAC-CI SiO potential energy function spectroscopic constants |
| 本文献已被 维普 等数据库收录！ |
| 点击此处可从《中国物理 B》浏览原始摘要信息 |
| 点击此处可从《中国物理 B》下载免费的PDF全文 |
|
