Photofragmentation spectra and structures of Sr+Arn, n=2–8 clusters: Experiment and theory
Photofragmentation spectra and structures of Sr+Arn, n=2–8 clusters: Experiment and theory
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Sr+Arn, n=2–8 团簇的光断裂光谱和结构：实验与理论
DOI：
10.1063/1.476527
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发表时间：
1998
影响因子：
4.4
通讯作者：
S. Xantheas
中科院分区：
文献类型：
--
作者：
G. Fanourgakis;S. Farantos;Christian Lüder;M. Velegrakis;S. Xantheas
用飞行时间质谱仪记录了Sr+Arn（n=2-8）团簇的总光碎裂截面。在21 000-27 000 cm−1的能量范围内，观察到三个吸收带，这三个吸收带归因于从基态到与锶的5 p轨道相关的三个激发态的跃迁。在光谱带中没有观察到振动结构，即使在光谱以1 cm−1的分辨率记录的区域也是如此。在半经典近似下计算了吸收光谱。采用精确的从头计算方法，结合考虑自旋轨道耦合的微扰单电子模型，对Sr+Ar的基态X2 ∑、A2 ∑和B 2∑激发态进行了计算，构造了所有团簇激发态的势能面.在不使用任何可调参数的情况下获得的理论光谱再现了实验光谱的图案和趋势，但它们被移动到更高的频率。打赌...
The total photofragmentation cross sections of size selected Sr+Arn,n=2–8, clusters have been recorded in a time of flight (TOF) mass spectrometer. In the energy range of 21 000–27 000 cm−1 three absorption bands are observed that are attributed to transitions from the ground to the three excited states that correlate to the 5p orbitals of strontium. No vibrational structure in the spectral bands is observed, even in regions where the spectrum is recorded with a resolution of 1 cm−1. The absorption spectra are calculated within a semiclassical approximation. Accurate ab initio calculations for the ground X 2∑ and the A 2∏ and B 2∑ excited states of Sr+Ar are combined with a perturbative one-electron model, which includes the spin–orbit coupling, to construct potential energy surfaces for the excited states of all clusters. The theoretical spectra obtained without using any adjustable parameters reproduce the patterns and trends of the experimental spectra, but they are shifted to higher frequencies. A bet...