机构地区: 安徽师范大学物理与电子信息学院
出 处: 《光谱学与光谱分析》 2004年第12期1502-1505,共4页
摘 要: 利用交叉分子束 化学发光研究方法 ,研究了气相条件下不同反应压力时CF4/Ar微波放电的产物与二硫化碳CS2 的交叉反应在可见区 (30 0~ 90 0nm)的化学发光 ,利用密度泛函B3LYP和二阶微扰MP2理论分别在 6 311++G(3df,2 pd)和 6 311+G(d ,p)基组下计算了可能的反应产物电子基态的构型和振动频率 ,将得到的光谱标识为F2 S2 电子激发态的发射谱 ,通过对光谱和产物的分析 ,认为微波放电得到的亚稳态的Ar原子与CS2 发生碰撞反应使CS2 解离为S原子和CS ,解离得到的S原子与微波放电产生的F原子发生多步反应得到了F2 S2 的激发态。 Using crossed molecular beam-chemiluminescence apparatus, visible chemiluminescence in the region of 300-900 nm was measured from the gas-phase reaction of microwave discharge of CF4 diluted in Ar with carbon disulfide at various pressures. The geometries and frequencies of possible reaction products were respectively investigated at the B3LYP/6-311 + + G (3df, 2pd) and MP2/6-311 + G (d, p) levels. Chemiluminescence spectrum was assigned to emission spectrum of the electronically excited states of F2S2. From the analyse of spectrum and reaction mechanism, it is proposed that carbon disulfur was dissociated by metastable Ar generated from microwave discharge. The electronically excited state of F2S2 was obtained from multistage reactions of the dissociative products with atoms F generated from microwave discharge.