论文部分内容阅读
利用超声分子束技术、同步辐射和反射式飞行时间质谱仪得到了Kr和Kr2的光电离质谱和光电离效率谱,确定了Kr和Kr2的电离能.利用Gaussian-03程序中的MP2(Full)/6-31G*,QCISD/cc-pVTZ以及B3LYP/6-31G方法优化了Kr2的结构,计算了它们的振动频率和电离能,计算结果显示:当采用相同的理论水平和基组时,随着Kr同位素质荷比(m/z)的增大,它们结构和电离能保持不变,而振动频率逐渐变小.与此同时,用G2方法计算了Kr(84)和Kr2(168)的电离能,它们的电离能的理论值与实验结果符合得比较好.
The photoionization mass spectra and photoionization efficiency spectra of Kr and Kr2 were obtained by using ultrasonic molecular beam technique, synchrotron radiation and time of flight mass spectrometry, and the ionization energies of Kr and Kr2 were determined. Using MP2 (Full) / 6-31G *, QCISD / cc-pVTZ and B3LYP / 6-31G methods have been used to optimize the structure of Kr2. Their vibration frequencies and ionization energies have been calculated. The results show that with the same theoretical level and basis set, With the increase of the mass-to-charge ratio (m / z) of Kr isotopes, the structure and ionization energies of the Kr isotopes are kept constant and the vibration frequencies of the Kr isotopes decrease. At the same time, the Kr (84) and Kr2 Ionization energy, the theoretical value of their ionization energy and experimental results in line with better.