CI Calculations of the Ground State Ionization Potential and Electron Affinity of Aluminum

Abstract

Nonrelativistic conguration interaction study for Al + , Al and Al − are presented, included calculations of ionization potential and electron anity of the 2 P o ground state of Al. CI calculations up to double, triple and quadrupole excitations for Al + , Al and Al − , respectively, where neon xed core is considered. Appropriate Slater type basis functions were developed suitable to recover both of core-valence and corecore correlation eect. The relativistic eect on both ionization potential and electron anity are taken into account at the relativistic HartreeFock level. The calculated electron anity is 432.811 meV which is in excellent agreement with experimental value of Sheer et al. 432.83(5) meV, whereas the calculated ionization potential is 5985.764 meV, the latter is in perfect agreement with experimental value of 5985.768 meV.