Abstract
我们用BLYP密度泛函和TZP基组计算了UF6分子的平衡结构和光谱常数，结果与实验值符合的很好；接着我们计算了由CO激光单独辐射下以及由CO2激光和CO激光共同辐射的UF6 + HCl光化学反应和铀同位素的选择性，发现由CO2和CO激光共同辐射UF6 + HCl反应时，能够使反应速率加快，会有更好的铀同位素选择性；另外我们还计算研究了U2F6分子的光谱常数和同位素位移，预测出U2F6分子比UF6分子更加适合做激光分离铀同位素的原料。 Firstly, we calculated the spectroscopic constant of UF6 molecule by using BLYP method and TZP basis set, which are in well agreement with the experimental data. Secondly, we studied the photochemical reaction of UF6 + HCl and the selectivity of uranium isotope under CO laser radiation and under CO2 and CO laser radiation. The results show there are better uranium isotope selectivity and response rate for CO2 and CO laser radiation than for CO laser radiation. Finally, we calculated molecular spectroscopic constant and isotope shift of U2F6, and we predict that the U2F6 molecule is better material of laser isotope separation than UF6.
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