The hyperfine coupling constants of \(^{19}\)F\(_2\)
Please always quote using this URN: urn:nbn:de:bvb:20-opus-58817
- The isotropic (a\(_{iso}\)) and dipolar (A\(_{dip}\)) hyperfine coupling constants of 19F2 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 5s4p contracted Huzinaga!Dunning basis. In series II, the 5s3p basis set was uncontracted in several steps until 9s5p was reached, to which were added from one to three d-polarization functions. Cl parameters (selectioo threshoids and the number of reference coofiguratioos) were also varied. A study of the R dependence ofThe isotropic (a\(_{iso}\)) and dipolar (A\(_{dip}\)) hyperfine coupling constants of 19F2 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 5s4p contracted Huzinaga!Dunning basis. In series II, the 5s3p basis set was uncontracted in several steps until 9s5p was reached, to which were added from one to three d-polarization functions. Cl parameters (selectioo threshoids and the number of reference coofiguratioos) were also varied. A study of the R dependence of aiso and Adip was perfonned. 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;10 and 320 G for A\(_{dip}\)·…
Author: | S. Karna, F. Grein, Bernd Engels, S.D. Peyerimhoff |
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URN: | urn:nbn:de:bvb:20-opus-58817 |
Document Type: | Journal article |
Faculties: | Fakultät für Chemie und Pharmazie / Institut für Organische Chemie |
Language: | English |
Year of Completion: | 1989 |
Source: | In: International Journal of Quantum Chemistry (1989) 36, 255-263. |
Dewey Decimal Classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
GND Keyword: | Organische Chemie |
Release Date: | 2011/10/11 |
Licence (German): | Deutsches Urheberrecht |