On the largest possible contribution from hyperfine interactions to the recombination probability of radical pairs

Towards the truly nonempirical computati

Towards the truly nonempirical computation of hyperfine interactions: A contribution to the debate on the t-butyl radical

✍ Richard E. Overill 📂 Article 📅 1991 🏛 John Wiley and Sons 🌐 English ⚖ 505 KB

Carefully calibrated large-scale nonempirical CI computations have been performed for the isotropic hyperfiie splittings of the t-butyl radical. The results have been used to interpret the effects of out-of-plane vibration of the radical center, with and without coupling to methyl rotations, on the