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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Gas-Phase Vanadium Oxide Anions: Structure and Detachment Energies from Density Functional Calculations
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Gas-Phase Vanadium Oxide Anions: Structure and Detachment Energies from Density Functional Calculations

机译：气相氧化钒阴离子：根据密度泛函计算的结构和分离能

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摘要

Mononuclear and binuclear vanadium oxide anions, VOy- Cy = 1-4) and V2Oy- Cy = 4, 6, and 7), as well as the polynuclear V 308-, V 4010-, and V 4011- anions are examined using density functional methods. Comparison is made with the corresponding neutral systems, and the vertical detachment energies of the anions and the adiabatic electron affinities of the neutrals are calculated. A triple-~ valence plus polarization basis set is adopted and the B3L YP and BP86 functionals are employed. The two functionals yield very similar structures for all systems studied. The electron detachment energies of the anions display two important trends. First, they increase strongly with increasing metal oxidation state. Second, the electron detachment energies increase with a higher delocalization of the unpaired electron of the anion. The electron detachment energies of peroxo complexes are not higher than those of analogous complexes without an O2 ligand. Energies for oxygen uptake decrease with increasing oxygen-to-vanadium ratio. They are particularly low when a peroxo group is formed. Formation of larger species from smaller ones is energetically favorable. The V 308- ion appears to be particularly stable.
机译：使用密度检查单核和双核钒氧化物阴离子（VOy- Cy = 1-4）和V2Oy- Cy = 4、6和7）以及多核V 308-，V 4010-和V 4011-阴离子。功能方法。与相应的中性系统进行比较，计算出阴离子的垂直解离能和中性的绝热电子亲和力。采用三价加极化基集，并使用B3L YP和BP86功能。对于所研究的所有系统，这两种功能均产生非常相似的结构。阴离子的电子离解能显示出两个重要趋势。首先，它们随着金属氧化态的增加而强烈增加。第二，电子的离解能随着阴离子的未成对电子的较高离域度而增加。过氧配合物的电子离解能不高于没有O2配体的类似物。氧摄取能量随氧钒比率的增加而降低。当形成过氧基团时，它们特别低。从较小的物种形成较大的物种在能量上是有利的。 V 308-离子似乎特别稳定。

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