Na_n ~+团簇的光吸收谱：热谱线展宽机制
Photoabsorption Spectra of Na_n+ clusters: Thermal Line-Broadening Mechanisms
摘要：
采用含时局域密度近似（TDLDA）结合从头算分子动力学模拟，计算了不同温度下钠原子团簇小阳离子（Na $_n^+$，n= 3，5，7和9）的光吸收截面，得到了与实验值一致的光谱.揭示了三种热谱线展宽机制：（I）解除水平简并所造成的破坏性离子运动，（II）呼吸振动引起的整个光谱的振荡位移，和（III）集群结构异构化。
英文摘要：
Photoabsorption cross sections of small sodium cluster cations (Na$_n^+$, n=3,5,7 and 9) were calculated at various temperatures with the time-dependent local-density-approximation (TDLDA) in conjunction with ab initio molecular dynamics simulations, yielding spectra that agree with measured ones without ad-hoc line broadening or renormalization. Three thermal line-broadening mechanisms are revealed: (I) lifting of level degeneracies caused by symmetry-breaking ionic motions, (II) oscillatory shifts of the entire spectrum caused by breathing vibrations, and (III) cluster structural isomerizations.
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