Ab initio  MO  calculations of hyperfine coupling constants. A basis set study for  19 F,  35 Cl,  19 F       2    −    , and  35 Cl       2    − | Zendy

Karna S. P. | Zendy; Grein F. | Zendy

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Ab initio MO calculations of hyperfine coupling constants. A basis set study for 19 F, 35 Cl, 19 F 2 − , and 35 Cl 2 −

Author(s) -

Karna S. P.,

Grein F.

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.560360310

Subject(s) - basis set , hyperfine structure , atomic physics , chemistry , coupling constant , ab initio , hyperfine coupling , ab initio quantum chemistry methods , wave function , isotropy , analytical chemistry (journal) , physics , computational chemistry , molecule , quantum mechanics , density functional theory , organic chemistry , chromatography

Hyperfine coupling constants ( HFCC ) of the 19 F and 35 Cl atoms and the 19 F 2 −and 35 Cl 2 −radical anions have been calculated by the unrestricted Hartree–Fock ( UHF ) method using polarization and diffuse functions with contracted double‐zeta as well as uncontracted basis sets. The A dip values are fairly insensitive to changes in the basis set and show good accordance with experimental and other theoretical studies. The isotropic HFCCS a N of 19 F, 19 F 2 − , and 35 Cl 2 −show strong dependence on d functions and the state of contraction of the s , p set. Spin‐projected UHF wave functions lead to better agreement with experiment.

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