双核体系精确势能的理论研究

项目名称： 双核体系精确势能的理论研究

项目编号： No.11204244

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 物理学I

项目作者： 樊群超

作者单位： 西华大学

项目金额： 25万元

中文摘要： 精确的双原子分子势能函数是深入研究分子结构、总结分子规律的重要因素，也是研究各种原子分子微观反应和散射碰撞问题的必要条件。获得双原子分子电子激发态的精确势能数据，尤其是分子处于渐近区和离解区的正确势能描述一直是人们最需解决的关键问题。本项目拟从精确的实验数据出发，改造前期建立的研究双原子分子解析势能函数的能量自洽法和研究双原子分子完全振动能谱的代数方法，再结合成熟的Rydberg- - Klein- - Rees(RKR)反演方法，建议能精确研究双原子分子电子基态与激发态解析势能的物理方法。利用该方法研究一大批已有实验振动能级子集合[Ev]的各类双核体系电子态的包含全部高激发振动态在内的精确完全振动能谱{Ev}，以及完整势能和能精确表征这些势能的解析势能函数。预计发表SCI论文6-10篇，建立完整的研究双原子分子解析势能函数程序包，为分子结构和分子碰撞需要的分子势能函数的研究提供一条新的有效途径。

中文关键词： 代数方法；能量自洽法；解析势能；跃迁光谱；双核体系

英文摘要： Accurate potential energy curves of diatomic molecules play an important role in the studies of molecular structures,reactive scatterings, and molecular reactions.The potential energies of diatomic electronic excited states, especially the correct potential curves of the asymptotic zone and the dissociation limitation have atrracted increasing interests of many experimentalists and theoreticians in recent years.There are three research objectives will be carried out in this study. The Energy-Consistent-Method (ECM) that is used to obtain analytical potential energy functions and the Algebraic Method (AM) that is proposed to calculate full vibrational energies of a stable diatomic electronic state in our previous work,will be further improved in this study firstly. And then they will be merged to give a new method that will generate accurate analytical potential energy curves for a stable diatomic system. The full vibrational energies and accurate potential energies of a large number of diatomic systems will be studied by using the new method based on their accurate experimental subset energies [Ev]. Six to ten SCI papers of these researches will be published, and a new tool of obtaining accurate analytical potentials for the studies of molecular structures and molecular collisions will be suggested.

英文关键词： Algebraic Method；Energy Consistent Method；Analytical Potential energy；Transitional Spectroscopy；Diatomic system