Unrestricted Hartree-Fock spin density calculations with orthogonalized atomic orbitals on aza and nitroaromatic radical anions

Approximate valence-shell electron unres

Approximate valence-shell electron unrestricted Hartree-Fock calculations with orthogonalized atomic orbitals: Proton hyperfine splittings in benzyl and related radicals

✍ D. N. Nanda; P. T. Narasimhan 📂 Article 📅 1974 🏛 John Wiley and Sons 🌐 English ⚖ 780 KB

## Abstract A modified INDO procedure has been used to calculate the proton hyperfine splittings in benzyl and the isoelectronic anilino, phenoxy and 2‐azabenzyl as well as 2‐ and 3‐thenyl radicals. The present procedure differentiates between __s__‐, __p__‐ and __d__‐orbitals on an atom in estimat