Core ionization of Na+ microsolvated in water and ammonia.
Core ionization of Na+ microsolvated in water and ammonia.
复制标题
水和氨中微溶剂化的Na的核心电离。
DOI：
10.1063/1.3077919
复制
发表时间：
2009
期刊：
影响因子：
--
通讯作者：
L. Cederbaum
中科院分区：
文献类型：
--
作者：
N. Kryzhevoi;L. Cederbaum
离子的微溶剂化是积极探索的一个主题，其目标是了解本体溶液中离子溶剂化的微观细节。在目前的工作中，解决了带正电的微溶剂化簇的核心电离问题。迄今为止，这一研究领域并未受到太多关注。采用精确的从头算格林函数法计算了Na(+)(H(2)O)(n)和Na(+)(NH(3))(n)团簇的Na 1s(-1)核心电离谱。研究并解释了核心电离能对溶剂分子数量、它们的排列和化学类型的各种依赖性。还特别强调了计算的核心电离光谱的低能部分，这些部分显示出许多摇动卫星，这些卫星主要源自电子从溶剂分子转移到由核心电离引起的Na(+)离子。详细讨论了所选电荷转移卫星的光谱特性。
Microsolvation of ions is a subject of active explorations pursuing the objectives of understanding microscopic details of ion solvation in bulk solutions. In the present work core ionization of positively charged microsolvated clusters is addressed. This research area did not receive much attention so far. The Na 1s(-1) core ionization spectra of Na(+)(H(2)O)(n) and Na(+)(NH(3))(n) clusters have been calculated by means of an accurate ab initio Green's function method. Various dependencies of the core ionization energy on the number of solvent molecules, their arrangement, and chemical type are investigated and explained. Special emphasis is also given to the low-energy parts of the calculated core ionization spectra that exhibit numerous shake-up satellites mostly originating from the transfer of electrons from the solvent molecules to the Na(+) ion induced by core ionization. Spectral characteristics of selected charge-transfer satellites are discussed in detail.