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The hyperfine coupling constants of 19 F − 2 : An ab initio MRD‐CI basis set study
Author(s) -
Karna S. P.,
Grein F.,
Engels B.,
Peyerimhoff S. D.
Publication year - 1989
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.560360309
Subject(s) - hyperfine structure , isotropy , basis set , chemistry , hyperfine coupling , basis (linear algebra) , series (stratigraphy) , dipole , coupling constant , atomic physics , analytical chemistry (journal) , computational chemistry , molecular physics , physics , mathematics , quantum mechanics , geometry , organic chemistry , paleontology , density functional theory , biology
The isotropic ( a iso ) and dipolar ( A dip ) hyperfine coupling constants of 19 F 2 −were obtained from MRD ‐ CI wave functions using a variety of basis sets. In series I, increasing numbers of d functions were added to a 5 s 4 p contracted Huzinaga/Dunning basis. In series II, the 5 s 3 p basis set was uncontracted in several steps until 9 s 5 p was reached, to which were added from one to three d ‐polarization functions. CI parameters (selection thresholds and the number of reference configurations) were also varied. A study of the R dependence of a iso and A dip was performed. The best values obtained at R e are 260 G for a iso and 308 G for A dip , compared with experimental values of about 280 G for a iso and 320 G for A dip .