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Electron correlation effects in cobalt fluorides CoF n
Author(s) -
Stemmle Christian,
Paulus Beate
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26203
Subject(s) - fluorine , density matrix renormalization group , atomic orbital , electronic correlation , cobalt , chemistry , coupled cluster , atom (system on chip) , basis set , full configuration interaction , quantum monte carlo , density functional theory , electron , atomic physics , configuration interaction , monte carlo method , quantum , molecule , computational chemistry , physics , quantum mechanics , inorganic chemistry , statistics , mathematics , organic chemistry , computer science , embedded system
The molecular cobalt fluorides CoF 2 , CoF 3 and CoF 4 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.