Electron correlation effects in cobalt fluorides CoFn,International Journal of Quantum Chemistry

当前位置： X-MOL 学术 › Int. J. Quantum Chem. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Electron correlation effects in cobalt fluorides CoFn
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-03-10 , DOI: 10.1002/qua.26203
Christian Stemmle ₁ , Beate Paulus ₁

Affiliation

The molecular cobalt fluorides CoF₂, CoF₃ and CoF₄ are studied and compared by employing different basis sets as well as Quantum Information Theory (QIT) to investigate their correlation effects. These prototypical monomers may be systematically extended in size yielding a novel quasi 1‐dimensional, strongly correlated model system consisting of cobalt atoms bridged by oxygen atoms and fluorine termination on both ends. Accurate correlation energies are obtained using Full Configuration Interaction (FCI) and Full Configuration Interaction Quantum Monte Carlo (FCIQMC) calculations and the results are compared to Coupled Cluster and Density Matrix Renormalization Group (DMRG) energies. The analysis indicates the cobalt atom requires a larger number of one‐electron basis functions than fluorine and the use of localized molecular orbitals may facilitate calculations for the extended systems.

中文翻译：

氟化钴CoFn中的电子相关效应

分子氟化钴CoF ₂，CoF ₃和CoF ₄通过使用不同的基础集以及量子信息理论（QIT）研究和比较它们的相关效应。这些原型单体的尺寸可能会得到系统地扩展，从而产生一种新型的准一维，高度相关的模型系统，该模型系统由通过氧原子桥接的钴原子和两端的氟终止基组成。使用完全配置相互作用（FCI）和完全配置相互作用量子蒙特卡洛（FCIQMC）计算可获得准确的相关能量，并将结果与耦合簇和密度矩阵重归一化组（DMRG）能量进行比较。分析表明，钴原子比氟需要更多的单电子基函数，并且局部分子轨道的使用可能有助于扩展系统的计算。

更新日期：2020-03-10

点击分享查看原文

点击收藏

公开下载

阅读更多本刊最新论文本刊介绍/投稿指南11