The electronic/positronic structure of positron/pseudohalide systems: [OH−; <i>e</i>+], [SH−; <i>e</i>+], [CN−; <i>e</i>+], and [N−3; <i>e</i>+]

Abstract

A theoretical examination of the [OH−;e+], [SH−;e+], [CN−;e+], and [N−3;e+] at the approximate Hartree–Fock level is presented. Large Gaussian basis sets are used to represent both the electronic and positronic orbitals in conventional Hartree–Fock–Roothaan theory. Quality studies are given for [F−;e+] and [OH−;e+] and some consideration of dependence with molecular geometry is considered. The basic energy results are presented and a cycle argument is followed to suggest that [CN−;e+] and [N−3;e+] are stable to Ps detachment while [OH−;e+] and [SH−;e+] are not stable. The corresponding angular correlation curves N(θ) are given and compared. Finally, interpretative aspects are presented and discussed in terms of positron localization and contrast to proton behavior.