低能电子与水分子弹性散射截面以及Li_2、Na_2分子激发态结构与势能函数
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摘要
电子与水分子的碰撞在很多研究领域都有着非常重要的意义。如天体物理、大气和星际模拟、恒星大气、等离子体物理以及放射物理和化学等。尤其需要指出的是，对电子与水分子碰撞过程的研究有助于对辐射损伤模型的分析和理解。本文工作之一是基于固定核近似原理，利用R矩阵方法：和分子的R矩阵程序计算了在4-20eV能量范围内电子被基态水分子弹性散射的总碰撞截面，同时讨论了R矩阵半径的取值对总截面的影响。并将结果与实验值及其它理论计算作了比较，结果显示这种计算方法对于低能电子与分子碰撞是很有效的。
分子势能函数是在整个空间范围内对分子性质的完全描述，同时也是研究原子分子碰撞与反应动力学的基础。从理论计算的角度导出双原子分子的势能函数，尤其是其激发态的势能函数一直是重要的研究课题。本文另一部分工作是用SAC(symmetry-adapted cluster)／SAC-CI(configuration interaction)方法以及优选出的6-311+g~*基组对Li_2分子基态X~1∑_g~+，以及A~1∑_u~+，B~1∏_u，a~3∑_u~+和b~3∏_u激发态，用6-31+g~*基组对Na_2基态X~1∑_g~+，以及A~1∑_u~+，B~1∏_u和b~3∏_u进行结构计算，而用QCISD方法对Na_2分子a~3∑_u~+态计算，最后用正规方程组对它们拟合Murrell-Sorbie函数或Huxley函数，做出的势能曲线与单点扫描结果符合较好，并计算出一些分子态的光谱常数，与文献报道的光谱实验结果进行了对比。结果显示，分别利用这两种方法获得的势能函数，总体效果很好。为电子与分子激发态碰撞的理论计算打好基础。
Collisions of electrons with water molecules play an important role in a variety of research fields such as astrophysics and atmospheric physics, radiation biology and plasma physics. Knowledge of electron-water collision interactions is concernful for models of radiation damage. In part one of this dissertation, the R-matrix method and the UK molecular R-matrix codes are used to calculate total (integral) cross sections of electrons elastic scattering from H_2O molecule in quite low energy range 4-20eV and the scattering calculations are performed within the fixed-nuclei approximation. Then the effect of radius of R-matrix sphere to the results is discussed. Cross sections are compared with previous result and also experiments and the results are in good agreement with experimental ones.
The study of diatomic molecular potential energy functions, especially for the functions of excited states, has been considered a topic worthy of investigation. These functions are needed for any dynamical study of molecules including the rates of simple chemical reactions, molecular beam scattering cross-sections and vibrational and rotational spectroscopy. The potential energy function is needed both for classical and quantum mechanical treatments of this dynamics. Thus in the other part, the potential curves for the ground stated X~1∑_g~+, and excited states X~1∑_u~+, B~1∏_u ,a~3∑_u~+ and b~3∏_u of Li_2 molecules are calculated by the keyword GSUM in SAC(symmetry-adapted cluster)/SAC-CI(configuration interaction) method with preferable basis set 6-311+g*, and 6-31+g* basis set for X~1∑_g~+, X~1∑_u~+, B~1∏_u
分子势能函数是在整个空间范围内对分子性质的完全描述，同时也是研究原子分子碰撞与反应动力学的基础。从理论计算的角度导出双原子分子的势能函数，尤其是其激发态的势能函数一直是重要的研究课题。本文另一部分工作是用SAC(symmetry-adapted cluster)／SAC-CI(configuration interaction)方法以及优选出的6-311+g~*基组对Li_2分子基态X~1∑_g~+，以及A~1∑_u~+，B~1∏_u，a~3∑_u~+和b~3∏_u激发态，用6-31+g~*基组对Na_2基态X~1∑_g~+，以及A~1∑_u~+，B~1∏_u和b~3∏_u进行结构计算，而用QCISD方法对Na_2分子a~3∑_u~+态计算，最后用正规方程组对它们拟合Murrell-Sorbie函数或Huxley函数，做出的势能曲线与单点扫描结果符合较好，并计算出一些分子态的光谱常数，与文献报道的光谱实验结果进行了对比。结果显示，分别利用这两种方法获得的势能函数，总体效果很好。为电子与分子激发态碰撞的理论计算打好基础。
Collisions of electrons with water molecules play an important role in a variety of research fields such as astrophysics and atmospheric physics, radiation biology and plasma physics. Knowledge of electron-water collision interactions is concernful for models of radiation damage. In part one of this dissertation, the R-matrix method and the UK molecular R-matrix codes are used to calculate total (integral) cross sections of electrons elastic scattering from H_2O molecule in quite low energy range 4-20eV and the scattering calculations are performed within the fixed-nuclei approximation. Then the effect of radius of R-matrix sphere to the results is discussed. Cross sections are compared with previous result and also experiments and the results are in good agreement with experimental ones.
The study of diatomic molecular potential energy functions, especially for the functions of excited states, has been considered a topic worthy of investigation. These functions are needed for any dynamical study of molecules including the rates of simple chemical reactions, molecular beam scattering cross-sections and vibrational and rotational spectroscopy. The potential energy function is needed both for classical and quantum mechanical treatments of this dynamics. Thus in the other part, the potential curves for the ground stated X~1∑_g~+, and excited states X~1∑_u~+, B~1∏_u ,a~3∑_u~+ and b~3∏_u of Li_2 molecules are calculated by the keyword GSUM in SAC(symmetry-adapted cluster)/SAC-CI(configuration interaction) method with preferable basis set 6-311+g*, and 6-31+g* basis set for X~1∑_g~+, X~1∑_u~+, B~1∏_u
引文
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