Electron-impact ionization of Fe8+

Electron-impact ionization cross sections and Maxwellian rate coefficients are presented for the Fe8+ion by considering processes from the ground and metastable levels. The lifetimes of the levels for the 3s23p53d configuration were analysed using the extended basis of interacting configurations. Convergence of the cross sections for the indirect process due to excitations to the high-nlsubshells was investigated. We demonstrate that excitations to the subshells with orbital quantum numberl = 3 with subsequent autoionization dominate up to electron energies of ∼700 eV for the ground and metastable levels. Modelling of theoretical cross sections obtained for the ground and metastable levels to produce the best fit to the measurements shows that 15% of ions reach the reaction zone in the metastable state. The obtained results contradict the previous work that showed ∼30% for the metastable fraction.

Prediction of many-electron wavefunctions using atomic potentials: extended basis sets and molecular dissociation

A one-electron Schrödinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single- and multi-determinant wavefunctions.

A quantum chemistry study on the interaction between silica surface and aqueous alkaline solutions

A quantum chemical analysis has been carried out of the equilibrium structure and energy parameters of hydrated Li+, Na+, and K+ cations interacting with ionized silica surface by means of density functional theory method with extended basis set 6-31++G(d,p) and exchange-correlation functional B3LYP. The calculated adsorption energy values related to those cations reproduce the experimental adsorption row of alkali metal cations at pH = 10.