| Ab initio calculations on accurate dissociation energy, equilibrium geometry, and analytic potential energy function for the 6~3Π state of ~7LiH molecule |
| |
| 引用本文： | 施德恒,刘玉芳,孙金锋,朱遵略,杨向东.Ab initio calculations on accurate dissociation energy, equilibrium geometry, and analytic potential energy function for the 6~3Π state of ~7LiH molecule[J].Chinese Optics Letters,2005(12). |
| |
| 作者姓名： | 施德恒 刘玉芳 孙金锋 朱遵略 杨向东 |
| |
| 作者单位： | College of Physics & Electronic Engineering Xinyang Normal University，Xinyang 464000 College of Physics & Information Engineering，Henan Normal University，Xinxiang 453007 Institute of Atomic and Molecular Physics，Sichuan University，Chengdu 610065，College of Physics & Information Engineering，Henan Normal University，Xinxiang 453007，College of Physics & Information Engineering，Henan Normal University，Xinxiang 453007 Institute of Atomic and Molecular Physics，Sichuan University，Chengdu 610065，College of Physics & Information Engineering，Henan Normal University，Xinxiang 453007 Institute of Atomic and Molecular Physics，Sichuan University，Chengdu 610065，Institute of Atomic and Molecular Physics，Sichuan University，Chengdu 610065 |
| |
| 基金项目： | This work was supported by the National Natural Science Foundation of China (No. 10574039)
Henan Innovation Fund for University Prominent Research Talents (No. 2006KYCX002). |
| |
| 摘 要： | The accurate dissociation energy and equilibrium geometry of the 63Π state of 7LiH molecule is calculated using a symmetry-adapted-cluster configuration-interaction method in full active space. And the calculated results are 0.2580 eV and 0.1958 nm for the dissociation energy and equilibrium geometry, respectively. The whole potential energy curve for the 63Π state is also calculated over the internuclear separation range from about 0.10 to 0.54 nm. The results are fitted by the Murrell-Sorbie function. It is found that the Murrell-Sorbie function form, which is mainly used to fit the ground-state potential energy function, is well suitable for the excited triplet b3Π state. The vertical excitation energy from the ground state to the 63Π state is calculated to be 4.233 eV. Based on the analytic potential energy function, the harmonic frequency of 610.88 cm-1 about this state is firstly estimated. Compared with other theoretical results, this work is the most complete effort to deal with the analytic potential energy function and the harmonic frequency of this state.
|
| 本文献已被 CNKI 等数据库收录！ |
|
