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The correlation energy of atomic fluorine
Author(s) -
Scofield D. F.,
Dutta N. C.,
Dutta C. M.
Publication year - 2009
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.560060603
Subject(s) - orthonormal basis , perturbation theory (quantum mechanics) , fluorine , basis (linear algebra) , ground state , atomic physics , chemistry , electronic correlation , physics , quantum mechanics , molecule , mathematics , geometry , organic chemistry
The linked‐cluster many‐body perturbation theory of Brueckner and Goldstone has been pplied to calculate the correlation energy of atomic fluorine in its 2 P ground state. Approximate results using complete orthonormal HFV n‐1 HFV n OAO and HFSV n‐1 basis sets are reported. A discussion of various basis sets and a comparison between these three is given. The correlation energies computed including only the second‐order pair‐correlation, hole‐hole corrections and the third‐order ring diagrams plus three of its exchange counterparts give for these three basis sets — .3039 a.u. — .3230 a.u., and — .3370 a.u., respectively. A discussion of the pair‐correlation energies of oxygen, fluorine, and neon is also given.