Characterization of aromatic hydrocarbons by means of average local ionization energies on their molecular surfaces

Comparison of density functional and Har

Comparison of density functional and Hartree–Fock average local ionization energies on molecular surfaces

✍ Peter Politzer; Fakher Abu-Awwad; Jane S. Murray 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 273 KB 👁 1 views

We investigated whether an average local ionization energy defined within the framework of Hartree᎐Fock theory is physically meaningful in Kohn᎐Sham density functional theory, in view of the uncertainty in relating the latter orbital energies to electronic ionization energies. In a preliminary study