一氯化镝分子离子的光解离光谱
Photodissociation spectroscopy of the dysprosium monochloride molecular ion
摘要：
我们对分子离子DyCl $^+$的光解离截面进行了实验和理论研究。使用集成离子阱和飞行时间质谱仪测量光子能量范围为35，500 cm $^{-1}$至47，500 cm $^{-1}$的光解离截面;我们观察到在43，000 cm $^{-1}$附近达到峰值的宽的不对称轮廓。理论截面由电子势和跃迁偶极矩确定，电子势和跃迁偶极矩采用相对论组态相互作用、价键和耦合簇方法计算。DyCl $^+$的电子结构极其复杂，因为存在多个开放电子壳层，包括4f $^{10}$构型。该分子具有9个与离子键合的电子的吸引势和99个解离成基态Dy $^+$离子和Cl原子的排斥势。我们解释了缺乏对称性的横截面，由于从一个电子占主导地位的振动基态和几个解决排斥激发态之间的过渡的多个贡献。
英文摘要：
We have performed a combined experimental and theoretical study of the photodissociation cross section of the molecular ion DyCl$^+$. The photodissociation cross section for the photon energy range 35,500 cm$^{-1}$ to 47,500 cm$^{-1}$ is measured using an integrated ion trap and time-of-flight mass spectrometer; we observe a broad, asymmetric profile that is peaked near 43,000 cm$^{-1}$. The theoretical cross section is determined from electronic potentials and transition dipole moments calculated using the relativistic configuration-interaction valence-bond and coupled-cluster methods. The electronic structure of DyCl$^+$ is extremely complex due to the presence of multiple open electronic shells, including the 4f$^{10}$ configuration. The molecule has nine attractive potentials with ionically-bonded electrons and 99 repulsive potentials dissociating to a ground state Dy$^+$ ion and Cl atom. We explain the lack of symmetry in the cross section as due to multiple contributions from one-electron-dominated transitions between the vibrational ground state and several resolved repulsive excited states.
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