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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Electronic transitions and vibronic coupling in neptunyl compounds
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Electronic transitions and vibronic coupling in neptunyl compounds

机译：壬基化合物中的电子跃迁和振动耦合

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摘要

The low-lying electronic transitions of the neptunyl (NpO _2 ~(2+)) ion are characterized as either charge transfer (CT) or intra- 5f. Comparison of these classes of electronic transitions reveals significantly different photophysical properties, especially in vibronic coupling. An empirical model developed for analyses of uranyl CT vibronic transitions is used here to simulate the absorption (excitation) spectra of neptunyl in two compounds of different chemical compositions and structural symmetries. Analyses reveal that CT vibronic coupling in neptunyl has the same characteristics as that in typical uranyl analogues. The primary profile of the CT spectra is similar for neptunyl respectively with respect to chloride- and oxide-neptunium bonding interactions. On the other hand, vibronic coupling to the CT transitions is significantly different from that of f-f transitions, even within a given neptunyl compound. Electronic energy levels, vibronic coupling strength, and frequencies of various vibration modes were evaluated for transitions to the excited states of different origins in the region from 8000 cm ~(-1) to 21000 cm ~(-1) for two neptunyl compounds.
机译：庚基（NpO _2〜（2+））离子的低电子跃迁的特征是电荷转移（CT）或5f内。比较这些类型的电子跃迁，发现光物理性质显着不同，尤其是在振动耦合中。本文开发了用于分析铀酰CT振动转变的经验模型，以模拟在化学成分和结构对称性不同的两种化合物中，萘醌的吸收（激发）光谱。分析表明，萘普尼中的CT振动耦合与典型的铀酰类似物中的特征相同。就氯根和氧化物-ept键的相互作用而言，n的CT光谱的基本特征是相似的。另一方面，即使在给定的壬基化合物内，与CT跃迁的振动耦合也与f-f跃迁显着不同。评估了电子能量水平，振动耦合强度和各种振动模式的频率，以分析两种n基化合物从8000 cm〜（-1）到21000 cm〜（-1）区域到不同起源的激发态的跃迁。

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