Calculation of14N hyperfine coupling constants by the INDO-MO method
β Scribed by D. M. Hirst
- Publisher
- Springer
- Year
- 1971
- Tongue
- English
- Weight
- 168 KB
- Volume
- 20
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
## Abstract Alterations have been introduced in the semiβempirical INDO parameters in order to study their influence on the Fermi contact term of the indirect spinβspin coupling constants as calculated by the finite perturbation theory (FPT). For this purpose a set of molecules containing hydrogen,
Calculations of the ESR coupling constants of the r;-radicals NF2 md PFI in double-zeta bases of gaussian type orbit& are described. The uruestricteti Hartrcc-Fock method using the wavefunction before and after annihilation of the contami. nating quartet component gives values in poor ageement with
First and second order double perturbation theory using the Epstein-Nesbet partition was used to calculate hyperfine coupling constants for H 2NO. The results are compared with configuration interaction calculations with all single, double and some triple excitations.