BeO分子在不同方向外电场中的能量和光谱

Energy and spectrum of BeO molecule under the electric field from different directions

用密度泛函理论,选用B3LYP/6-311g方法优化,研究了不同方向外电场(0.0—0.05a.u.)对聚变堆第一壁材料中BeO分子的键长、总能量、电荷分布、能级、能隙和红外光谱的影响.计算结果表明,随着外电场从0.0增加到0.05a.u.,BeO分子的键长逐渐增长,总能量E逐渐降低,但能隙EG不断增大.能隙的增大表明了BeO分子在外电场中化学反应的活性减弱,分子结构在外电场中相对稳定,因此随着外电场的增加,BeO分子中的O原子与从反应堆中逃逸出来的H原子结合更困难,这对ITER中的聚变反应是有利的.

Based on the density functional theory DFT/ B3LYP at 6-311g level,the ground states of BeO molecule are optimized.The effects of electric field on the bond length,the system energy,the charge distribution,the energy levels,the HOMO-LUMO gaps and the infrared spectrum of BeO molecule are studied.The results indicate that the bond length of BeO molecule increass,but the system energy decreases as the external electric field increases from 0.0 to 0.05 a.u.At the same time,the energy gaps between the HOMO and LUMO become separated with the increase of electric field.It shows that the structure of BeO molecule is steady under external electric field so that oxygen atom in BeO is difficult to combine with hydrogen atom escaping from the reactor.