冰Ih中红外吸收电子被水空位俘获
Infrared absorbing electron in ice-Ih is trapped by a water vacancy
摘要：
极性液体和玻璃的电离通常会产生亚稳电子中心，统称为弱束缚电子（weakly bond electron），它们吸收到溶剂化/俘获电子的基态的红光，这些物质的形成被认为是电子在这种介质中局域化的初始阶段。虽然这些常见的物种具有独特的吸收光谱，但目前还没有对其结构的深入了解。本文采用混合量子经典（MQC）浮动高斯轨道集（FSGO）- Metropolis Monte Carlo（MC）方法和嵌入式团簇密度泛函理论（DFT）后处理相结合的方法，从理论上研究了低温冰Ih中电子的结构.与观测到的冰中的π电子的性质的比较表明，这个物种是一个s-样的波函数填充水的空缺。
英文摘要：
Ionization of polar liquids and glasses often yields metastable electron centers collectively known as weakly bound (wb) electrons that absorb to the red of the ground state of the solvated/trapped electron. Formation of these species is thought to be the initial stage of electron localization in such media. Although these commonly occurring species have distinctive absorption spectra, no insight into their structure currently exists. In this Letter, we address the structure of the wb electron in low-temperature ice-Ih theoretically, using a combination of mixed quantum-classical (MQC) floating set of Gaussian orbitals (FSGO) - Metropolis Monte Carlo (MC) method and embedded cluster density functional theory (DFT) post treatment. The comparison with the observed properties of the wb electron in ice suggests that this species is an s-like wavefunction filling a water vacancy.
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