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The calculation of hyperfine coupling constants of NF2 and PF2 by UHF and CI methods

✍ Scribed by J. Kendrick; I.H. Hillier; M.F. Guest

Publisher: Elsevier Science
Year: 1975
Tongue: English
Weight: 253 KB
Volume: 33
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(75)85479-0

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✦ Synopsis

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 the experimental data. Configuration interaction ulc+tions including XII single excitations from the restricted Hartree-Fock waGefunctions yield couphg constants in good agreement with experiment.

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