An inter-nucleon potential deduced from shell model calculations

Modelization of the protonation of ferro

Modelization of the protonation of ferrocene using an effective potential parametrized from local-spin density and Hartree—Fock calculations

✍ Pavel Jungwirth; Dominique Stussi; Jacques Weber 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 535 KB

The gas-phase protonation mechanism of ferrocene is investigated using an effective potential describing electrostatic, polarization and short-range repulsion energy components. The parameters of the potential are deduced from a least-squares tit to energy profiles calculated using local-spin densit