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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Germylene Energetics: Electron Affinities and Singlet_Triplet Gaps of GeX_2 and GeXY Species (X, Y = H, CH_3, SiH_3, GeH_3, F, CI, Br, I)
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Germylene Energetics: Electron Affinities and Singlet_Triplet Gaps of GeX_2 and GeXY Species (X, Y = H, CH_3, SiH_3, GeH_3, F, CI, Br, I)

机译：锗烯能量学：GeX_2和GeXY物种的电子亲和力和单重态_三重态间隙（X，Y = H，CH_3，SiH_3，GeH_3，F，CI，Br，I）

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A systematic investigation of the GeX_2 and GeXY species was carried out using the popular DFT functionals BLYP, B3LYP, and BHHLYP. Predicted are the singlet_triplet energy gaps and four types of neutral_anion separations: adiabatic electron affinity (EA_(ad)), zero-point vibrational energy corrected EA_(adrzpvE)), vertical electron affinity (EA_(ven)), and vertical detachment energy. The basis sets used for all atoms in this work are of double-c plus polarization quality with additional s- and p-type diffuse functions denoted DZP++, except for iodine where the 6-311G(d,p) basis set is used. The geometries are fully optimized with each functional independently. Vibrational frequency analyses were performed to compute zero-point energy corrections and to determine the nature of the stationary points. The geometries and the relative energies are discussed and compared with the carbon and silicon analogues. The EA_(adZPVE) values (eV) obtained with the B3LYP functional range from 0.62 eV [Ge(CH_3)_2] to 2.08 eV [Ge(GeH_3)-2]_ These results compare satisfactorily with the few available experiments, but most are reported for the first time. Similarly, the predicted singlet_triplet energy separations range from 13.8 kcal mol~(-1) [Ge(SiH_3)_2] to 85.0 kcal mol~(-1) [GeF_2]. Invariably, as one progresses down the periodic table C Siiú Ge, the "great divide" occurs between carbon and silicon.
机译：使用流行的DFT功能BLYP，B3LYP和BHHLYP对GeX_2和GeXY物种进行了系统的研究。预测的是单重态三重态能隙和四种中性阴离子分离：绝热电子亲和力（EA_（ad）），零点振动能校正的EA_（adrzpvE），垂直电子亲和力（EA_（ven））和垂直脱离能。在这项工作中，所有原子使用的基集具有双c加上极化质量，并带有表示为DZP ++的其他s型和p型扩散函数，但碘使用的是6-311G（d，p）基集。几何结构完全独立于每个功能进行了优化。进行了振动频率分析以计算零点能量校正并确定固定点的性质。讨论了几何形状和相对能量，并与碳和硅类似物进行了比较。使用B3LYP功能获得的EA_（adZPVE）值（eV）在0.62 eV [Ge（CH_3）_2]至2.08 eV [Ge（GeH_3）-2] _范围内，这些结果与少数几个可用的实验比较令人满意，但大多数第一次报告。类似地，预测的单线态_三重态能量分离范围为13.8 kcal mol〜（-1）[Ge（SiH_3）_2]至85.0 kcal mol〜（-1）[GeF_2]。不变地，随着元素周期表CSiiúGe的向下移动，在碳和硅之间会发生“大鸿沟”。

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