UO0/±和UF0/±的能量和电子特性
João G F Romeu1, Ashley R E Hunt2, Gabriel F de Melo1
1Department of Chemistry and Biochemistry, The University of Alabama, Tuscaloosa, Alabama 35487-0336, United States.
The journal of physical chemistry. A
|July 2, 2024
概括
高级计算显示,氧化 (UO) 和化 (UF) 呈现强烈的离子键. O显示了比UF更高的键解离能,表明了更大的稳定性.
科学领域:
- 计算化学的计算化学
- 量子化学 是一个量子化学.
- 频谱学是一种光谱学.
背景情况:
- 化合物表现出不同的化学特性.
- 了解氧化和化物的结合对于核能和材料科学至关重要.
- 像UO和UF这样的二原子分子作为研究结合的模型系统.
研究的目的:
- 研究UO和UF二原子分子的电子结构,结合和光谱特性.
- 计算关键化学性质,如电电子亲和力 (AEA),电离能 (IE) 和键解离能 (BDE).
- 为了比较UO和UF与其他含的二元原子分子 (UB,UC,UN) 的特性.
主要方法:
- 使用多引用SO-CASPT2.2进行高级电子结构计算.
- 在Feller-Peterson-Dixon (FPD) 层面计算AEA,IE和BDE.
- 自然债券轨道 (NBO) 分析以确定债券性质和债券顺序.
主要成果:
- 基本状态被确定为UO的5I4和UF的4I9/2.
- 计算出的AEA值为UO的1.123 eV和UF的0.453 eV.
- 计算的IE值为UO的5.976 eV和UF的6.278 eV.
- 键解离能为UO的749.5kJ/mol和UF的627.2kJ/mol,其中UO显著更强.
- NBO分析表明强有力的离子特性和约束顺序在UO的2-3和UF的1-2之间.
结论:
- 和UF具有强烈的离子结合特性.
- 预计UO比UF更稳定,具有更高的键解离能.
- UO和UF的结合和性质与UB,UC和UN不同,突出显示了结合元件的影响.
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