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动态电子相关性和化学键. 第四章 没有了 在A2分子中的共价键 (A=N-As和F-Br)
1Department of Chemistry, University of Washington, Seattle, Washington 98195, United States.
The journal of physical chemistry. A
|July 27, 2024
概括
动态电子相关性显著影响分子性质. 这项研究揭示了周期表中这些效应的差异,特别是在第一行和更重的元素之间.
科学领域:
- 计算化学的计算化学
- 量子化学 是一个量子化学.
- 分子光谱学 分子光谱学
背景情况:
- 动态电子相关性 (E_DEC) 对于准确预测分子性质至关重要.
- 之前的研究研究了E_DEC对第一和第二排二原子分子的潜在能量曲线和光谱常数的影响.
- 了解E_DEC对核间距离 (R) 的依赖是完善理论模型的关键.
研究的目的:
- 为了研究E_DEC对二元原子分子的核间距离 (R) 的依赖.
- 量化E_DEC对光谱常数 (解离能D_e,平衡键长度R_e和振动频率ω_e) 的影响.
- 将这些调查扩展到更高的主要组元素,并比较周期行中的效应.
主要方法:
- 作为核间距离 (R) 的函数的动态电子相关能量 (E_DEC) 的分析.
- E_DEC (R) 变化与自旋合的一般化价值键波函数变化的相关性.
- 对E_DEC对P2,As2,N2,Cl2,Br2和F2的影响进行比较研究.
主要成果:
- 在大R时,E_DEC (R) 随着R的减少而几乎呈指数增长.
- 较小的R发生在E_DEC(R) 中显著的变化,在分子中对光谱常数产生不同的影响.
- 在第一排和后一排的二元原子分子之间观察到E_DEC效应的差异.
结论:
- 动态电子相关性在确定二原子分子的光谱性质方面发挥着重要作用.
- E_DEC的影响因核间距离和分子组成而有所不同.
- 在动态电子相关的效应中存在周期性趋势,周期表的不同行中的元素之间有显著的区别.
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