【作者】 侯世林；

【导师】 孙卫国；

【作者基本信息】 四川大学 ， 原子与分子物理， 2003， 博士

【摘要】 本论文包括两部分。第一部分建立了研究双原子分子体系的振动和转动能级结构的代数方法(Algebraic method；AM)和势能变分法(Potential variational method；PVM)；第二部分建立了研究双原子体系分子离解能D_e以及判别振动光谱常数性质的离解极限法(Dissociation limit method；DLM)。 本论文第一部分用我们建立的代数方法通过输入一组较低精确振动能级以求得包含所有高激发态振动能级在内的完全振动能谱，并检验了不同精度的输入能级对AM振动能谱影响。研究结果表明：(1)由精确的低振动能级利用AM方法得到的高振动激发态能级以及AM振动全能谱是完全精确可靠的；(2)AM能谱的精度与产生它的输入能级的精度密切相关，且完全忠实于输入能级本身的精度。 应用代数方法研究了包括同位素分子在内的二十几个常见分子电子态的AM完全振动能谱。研究表明，代数方法是研究双原子分子体系精确振动全能谱的一种简便可靠的有效方法。该方法填补了在化学反应和分子碰撞散射等研究中所需要的大量精确的高振动激发能谱数据极为不足的缺憾。在精确的AM振动能谱的基础之上，结合势能变分法(PVM)对这些体系的转动结构也作了相关的研究，并得到了各电子态的各阶正确振动力常数f_n(n=2～8)和PVM转动光谱常数。 本论文第二部分用我们建立的离解极限法研究了一批双原子分子体系的离解能D_e。研究结果表明：离解极限法不但可以得到双原子分子体系的精确离解能，获得实验上不易得到的一些分子电子态的离解能数据；还可以用作物理判据来分析同一分子电子态的不同振动光谱常数集合质量的优劣。更多还原

【Abstract】 There are two parts in this dissertation. An algebraic method (AM) is proposed to study the full vibrational energy spectrum of a stable diatomic molecular system, and a potential variational method (PVM) is proposed to study the rotational spectrum and vibrational force constants in part one. A dissociation limit method (DLM) is proposed to study molecular dissociation energies for diatomic molecules in part two.In the first part, the AM is used to obtain accurate full vibrational spectrum {Ev} from limited known accurate vibrational energies in a subset [Ev] for more than two dozen electronic states of diatomic molecules. It is shown that: (1) the so obtained AM full vibrational spectrum {Ev} is accurate, and the accuracy is the same as that of the input subset [Ev}; (2) the AM makes it possible to have highly excited accurate vibrational energies for a lot of diatomic electronic states which are used in many researches such as molecular structure and spectrum, chemical reaction, and molecular scattering, etc.Based on the AM vibraational spectrum constants, the PVM is used to obtain correct vibrational force constants fn (n=2~8) and rotational spectrum constants for diatomic systems.The second part studies the molecular dissociation energies De for some diatomic electronic states using the proposed DLM. The results indicate that the DLM not only can obtain correct dissociation energies within satisfied accuracy which may be difficult to have experimentally, but also can judge the physical qualities of different sets of vibrational spectrum constants from different studies for same molecular electronic state.更多还原