过渡金属化合物的参考垂直激发能量
Denis Jacquemin1,2, Fábris Kossoski3, Franck Gam1
1Nantes Université, CNRS, CEISAM UMR 6230, F-44000 Nantes, France.
Journal of chemical theory and computation
|November 15, 2023
概括
这项研究计算了11个二原子过渡金属化合物的垂直过渡能量. 使用高级计算化学方法,建立了理论上对激发能量的最佳估计.
科学领域:
- 计算化学计算化学
- 量子化学 是一个量子化学.
- 频谱学是一种光谱学.
背景情况:
- 准确的激发能量对于理解分子特性和电子结构至关重要.
- 探索数据库需要与过渡金属化合物的数据进行丰富.
- 对这些系统的先前理论和实验数据可能是有限的或缺乏高精度.
研究的目的:
- 计算11个二原子过渡金属化合物的垂直过渡能量.
- 为了扩大任务数据库,提供高度准确的激发能量数据.
- 评估高水平计算方法对这些具有挑战性的系统的性能.
主要方法:
- 高级合集群 (CC) 方法:CC3,CCSDT,CC4和CCSDTQ.
- 多配置的方法:CASPT2和NEVPT2.
- 完全配置交互 (FCI) 基准估计使用CIPSI方法.
- 在 aug-cc-pVDZ 和 aug-cc-pVTZ 基础集中进行的计算.
主要成果:
- 对11种二原子过渡金属化合物计算了垂直过渡能量.
- 建立了理论上对激发能量的最佳估计.
- 与基准数据对比,评估了CC和多配置方法的性能.
- 与现有的实验和理论结果进行了比较.
结论:
- 该研究为选定的第四排过渡金属二元原子分子提供了一套全面的准确垂直过渡能量.
- 这些发现为评估和改进计算化学方法提供了有价值的基准数据.
- 这项工作有助于建立一个更多样化,更准确的激发能量的搜索数据库.
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