Excited state electron affinity calculations for aluminum

Abstract

Excited states of negative aluminum ion are reviewed, and calculations of electron affinities of the states \((3s^23p^2)^1D\) and \((3s3p^3){^5}{S}{^\circ }\) relative to the \((3s^23p)^2P^\circ\) and \((3s3p^2)^4P\) respectively of the neutral aluminum atom are reported in the framework of nonrelativistic configuration interaction (CI) method. A priori selected CI (SCI) with truncation energy error (Bunge in J Chem Phys 125:014107, 2006) and CI by parts (Bunge and Carbó-Dorca in J Chem Phys 125:014108, 2006) are used to approximate the valence nonrelativistic energy. Systematic studies of convergence of electron affinity with respect to the CI excitation level are reported. The calculated value of the electron affinity for \(^1D\) state is 78.675(3) meV. Detailed Calculations on the \(^5S^\circ\) state reveals that is 1216.8166(3) meV below the \(^4P\) state.

http://ift.tt/2ohR5et