The hyperfine coupling constants of  19 F       −    2    : An ab initio  MRD‐CI  basis set study | Zendy

Karna S. P. | Zendy; Grein F. | Zendy; Engels B. | Zendy; Peyerimhoff S. D. | Zendy

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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 .

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