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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Hydration Process of Na_2~-in Small Water Clusters:Photoelectron Spectroscopy and Theoretical Study of Na2(H2O)_n
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Hydration Process of Na_2~-in Small Water Clusters:Photoelectron Spectroscopy and Theoretical Study of Na2(H2O)_n

机译：小水团簇中Na_2〜-的水化过程：光电子能谱和Na2（H2O）_n的理论研究

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摘要

Photoelectron spectroscopy(PES)of Na_2~-(H2O)_n(n <= 6)was investigated to examine the solvation of sodium aggregates in small water clusters.The PES bands for the transitions from the anion to the neutral ground and first excited states derived from Na_2(1~1∑_g~+)and Na_2(1~3∑_u~+)shifted gradually to the blue,and those to the higher-excited states correlated to the 3~2S + 3~2P asymptote dropped down rapidly to the red and almost degenerated on the 1~3∑_u~+-type band at n = 4.Quantum chemical calculations for n up to 3 showed that the spectra can be ascribed to structures where one of the Na atoms is selectively hydrated.From the electron distributions,it is found that the Na~-Na~+(H2O)_n~-type electronic state grows with increasing cluster size,which can be regarded as a sign of the solvation of Na_2~-with ionization of the hydrated Na.
机译：研究了Na_2〜-（H2O）_n（n <= 6）的光电子能谱（PES），研究了小团簇中钠聚集体的溶剂化作用.PES谱带是从阴离子到中性基态和第一激发态的跃迁。由Na_2（1〜1∑_g〜+）和Na_2（1〜3∑_u〜+）衍生而来的蓝色逐渐移向与3〜2S + 3〜2P渐近线相关的高激发态在n = 4时迅速变为红色并在1〜3∑_u〜+型谱带上几乎退化。对多达3个原子的量子化学计算表明，该光谱可归因于其中Na原子之一被选择性水合的结构从电子分布中发现，Na〜-Na〜+（H2O）_n〜型电子态随着团簇尺寸的增大而增长，可以认为是Na_2〜-随离子化而溶剂化的标志。水合Na。

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